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(4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
(4aR,6S,7R,8R,8aR)-6-ethylsulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol ID: AN-40181
CAS:56119-28-9
Supplier:AN PharmaTech Co Ltd

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SMILES:S([C@@H]1O[C@H]2[C@H](OC(OC2)c2ccccc2)[C@H](O)[C@H]1O)CC	15726146
FORMULA: C15H20O5S
MASS: 312.3813
EXACT MASS: 312.1031447
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    1.7321     0.0000 
   O   3    4.0415     2.6901     0.0000 
   O   4    4.4241     2.7087     1.8002     0.0000 
   O   5    3.4641     3.0000     2.0073     3.6691     0.0000 
   O   6    2.0000     2.6458     3.4922     4.6536     2.0000     0.0000 
   C   7    3.0000     1.7320     1.0416     2.0694     1.7320     2.6458 
   C   8    2.6458     1.0000     1.7760     1.8001     2.6457     3.0000 
   C   9    2.6458     2.0000     1.7602     3.0693     1.0000     1.7321 
   C  10    1.7320     1.7321     2.6799     3.6767     1.7321     1.0000 
   C  11    1.0000     1.0001     3.0415     3.5322     2.6458     1.7320 
   C  12    3.4922     1.7602     2.0693     1.0416     3.5081     4.0415 
   C  13    4.6536     3.0693     1.0416     1.0417     3.0489     4.4241 
   C  14    5.6381     4.0692     1.7702     1.7702     3.6625     5.2623 
   C  15    1.0000     2.0000     4.6263     4.6402     4.3589     3.0000 
   C  16    6.0660     4.6454     2.0247     2.6865     3.5264     5.3572 
   C  17    6.3176     4.6558     2.6865     2.0247     4.6381     6.1484 
   C  18    1.7320     3.0000     5.6112     5.6238     5.1962     3.6055 
   C  19    7.0659     5.6318     3.0245     3.5022     4.4219     6.3101 
   C  20    7.2831     5.6404     3.5022     3.0245     5.3506     6.9943 
   C  21    7.6191     6.0692     3.6375     3.6375     5.2584     7.0660 
   H  22    3.4983     2.5022     0.9540     2.6006     1.0777     2.6151 
   H  23    2.6151     0.9280     2.5489     1.9877     3.4585     3.4984 
   H  24    3.2380     2.3716     1.2536     2.8081     0.8743     2.2901 
   H  25    2.2901     2.2901     2.6274     3.8946     1.2347     0.8743 
   H  26    0.8743     0.8744     3.3968     3.5825     3.2380     2.2901 
   H  27    3.9195     2.2140     2.5785     1.1172     4.1212     4.6279 
   H  28    3.1283     1.4462     2.5711     1.6387     3.7574     3.9755 
   H  29    4.8882     3.4163     0.9087     1.6617     2.7976     4.3968 
   H  30    3.5191     3.3533     2.6272     4.2747     0.6201     1.7732 
   H  31    1.7732     2.8292     4.0436     5.0814     2.6200     0.6200 
   H  32    1.0813     1.4332     4.1073     4.0282     4.0507     2.9561 
   H  33    1.5968     2.1944     4.8829     4.6662     4.8282     3.5890 
   H  34    5.7778     4.4756     1.7865     2.8710     3.0065     4.9045 
   H  35    6.1993     4.4930     2.8710     1.7865     4.8726     6.2291 
   H  36    2.1115     3.0635     5.7414     5.5564     5.5323     4.0751 
   H  37    2.2900     3.6200     6.2242     6.2363     5.7415     4.0601 
   H  38    1.5200     3.0634     5.5477     5.7576     4.9156     3.1879 
   H  39    7.3929     6.0378     3.3720     4.0523     4.5354     6.4858 
   H  40    7.7269     6.0508     4.0524     3.3721     5.9392     7.5375 
   H  41    8.2351     6.6892     4.2409     4.2410     5.8041     7.6450 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7321     2.0000     1.0001     0.0000 
   C  11    2.0000     1.7321     1.7321     1.0000     0.0000 
   C  12    1.7761     1.0416     2.6902     3.0416     2.6799     0.0000 
   C  13    1.8001     2.0693     2.7087     3.5322     3.6767     1.8002 
   C  14    2.7152     3.0693     3.5302     4.4273     4.6529     2.7152 
   C  15    3.6056     3.0000     3.4641     2.6457     1.7320     3.6230 
   C  16    3.0660     3.6672     3.6720     4.6493     5.0660     3.5322 
   C  17    3.5322     3.6785     4.4234     5.2643     5.3635     3.0660 
   C  18    4.5826     4.0000     4.3589     3.4641     2.6457     4.5977 
   C  19    4.0658     4.6461     4.6484     5.6338     6.0659     4.4280 
   C  20    4.4280     4.6550     5.2622     6.1511     6.3165     4.0659 
   C  21    4.6514     5.0692     5.3584     6.3128     6.6267     4.6515 
   H  22    0.8499     1.8499     0.9280     1.9235     2.5298     2.5489 
   H  23    1.8500     0.8500     2.5022     2.5299     1.9236     0.9540 
   H  24    0.8743     1.8397     0.6200     1.6200     2.2901     2.6445 
   H  25    1.8397     2.3716     0.8744     0.6200     1.6200     3.3969 
   H  26    2.3716     1.8397     2.2901     1.6200     0.6200     2.6274 
   H  27    2.3902     1.6387     3.3101     3.6295     3.1853     0.6200 
   H  28    2.0634     1.1173     2.8477     2.9921     2.4380     0.6200 
   H  29    1.9073     2.4330     2.6661     3.5862     3.8913     2.3553 
   H  30    2.2901     3.1408     1.4158     1.8397     2.8292     4.0574 
   H  31    3.1408     3.3533     2.2901     1.4157     1.8396     4.3825 
   H  32    3.1103     2.4267     3.1022     2.4060     1.4156     3.0063 
   H  33    3.8982     3.1671     3.8918     3.1513     2.1829     3.6269 
   H  34    2.8035     3.5389     3.2715     4.2674     4.7828     3.5837 
   H  35    3.5837     3.5578     4.5340     5.2997     5.2822     2.8036 
   H  36    4.7391     4.0478     4.6403     3.8121     2.9083     4.5161 
   H  37    5.1927     4.6200     4.9340     4.0130     3.2379     5.2069 
   H  38    4.5067     4.0478     4.1517     3.1995     2.5121     4.7594 
   H  39    4.4060     5.0702     4.8852     5.8833     6.3959     4.9393 
   H  40    4.9393     5.0836     5.8069     6.6701     6.7776     4.4061 
   H  41    5.2613     5.6892     5.9476     6.9104     7.2415     5.2614 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    5.0693     6.0693     0.0000 
   C  16    1.7321     1.0000     6.6215     0.0000 
   C  17    1.7321     1.0000     6.6308     1.7320     0.0000 
   C  18    6.0693     7.0692     1.0000     7.6142     7.6232     0.0000 
   C  19    2.6457     1.7320     7.6145     0.9999     1.9999     8.6089 
   C  20    2.6457     1.7320     7.6226     1.9999     0.9999     8.6168 
   C  21    3.0000     2.0000     8.0693     1.7320     1.7320     9.0692 
   H  22    1.9877     2.6904     4.2354     2.7507     3.6329     5.1746 
   H  23    2.6006     3.5733     2.6719     4.3007     4.0058     3.6438 
   H  24    2.2707     3.0068     4.0130     3.0735     3.9397     4.9340 
   H  25    3.5826     4.3972     3.2380     4.4845     5.2974     4.0130 
   H  26    3.8946     4.8912     1.2346     5.4017     5.5160     2.2145 
   H  27    2.0980     2.8871     3.9160     3.7948     3.0339     4.8530 
   H  28    2.4124     3.3352     3.1269     4.1430     3.6589     4.0768 
   H  29    0.6200     0.8755     5.4015     1.2355     1.8409     6.3975 
   H  30    3.6688     4.2655     4.4726     4.0733     5.2471     5.2330 
   H  31    4.9379     5.8087     2.7431     5.9469     6.6691     3.2069 
   H  32    4.4910     5.4903     0.6200     6.0779     6.0268     1.5967 
   H  33    5.2110     6.2058     0.6201     6.8328     6.6856     1.0813 
   H  34    1.8396     1.4158     6.4068     0.6200     2.2900     7.3861 
   H  35    1.8396     1.4157     6.4223     2.2900     0.6200     7.4010 
   H  36    6.0993     7.0953     1.1766     7.7086     7.5770     0.6201 
   H  37    6.6892     7.6892     1.6199     8.2305     8.2393     0.6200 
   H  38    6.1025     7.0974     1.1766     7.5696     7.7190     0.6200 
   H  39    3.1407     2.2900     7.9969     1.4157     2.6199     8.9832 
   H  40    3.1408     2.2901     8.0094     2.6200     1.4157     8.9956 
   H  41    3.6200     2.6200     8.6892     2.2900     2.2900     9.6892 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.0000     1.0000     0.0000 
   H  22    3.7220     4.4141     4.4512     0.0000 
   H  23    5.2441     5.0051     5.5479     2.6999     0.0000 
   H  24    4.0411     4.7334     4.7761     0.3251     2.6795     0.0000 
   H  25    5.4416     6.1288     6.1918     1.7408     3.0131     1.4158 
   H  26    6.3979     6.4947     6.8874     3.0130     1.7409     2.8059 
   H  27    4.6188     4.0171     4.7120     3.1424     1.3044     3.2538 
   H  28    5.0465     4.6573     5.2661     2.8971     0.5193     2.9311 
   H  29    2.2155     2.6020     2.7442     1.8150     3.0748     2.1322 
   H  30    4.9321     5.9385     5.8020     1.6947     3.9174     1.4674 
   H  31    6.9081     7.5388     7.6458     3.1973     3.7349     2.8736 
   H  32    7.0650     7.0211     7.4895     3.7996     2.0539     3.6063 
   H  33    7.8131     7.6847     8.1994     4.5965     2.6798     4.4027 
   H  34    1.4157     2.6200     2.2901     2.3442     4.2530     2.6557 
   H  35    2.6199     1.4157     2.2901     3.8234     3.7576     4.1102 
   H  36    8.6927     8.5763     9.0901     5.3993     3.5712     5.1843 
   H  37    9.2259     9.2338     9.6892     5.7672     4.2530     5.5188 
   H  38    8.5692     8.7015     9.0907     5.0170     3.8172     4.7520 
   H  39    0.6200     2.2900     1.4158     3.9599     5.7163     4.2669 
   H  40    2.2900     0.6200     1.4158     4.9804     5.3580     5.2960 
   H  41    1.4158     1.4158     0.6200     5.0334     6.1633     5.3576 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.2400     0.0000 
   H  27    4.0069     3.0453     0.0000 
   H  28    3.4384     2.2544     0.7984     0.0000 
   H  29    3.5286     4.1906     2.7028     2.9506     0.0000 
   H  30    1.2347     3.4458     4.6755     4.2581     3.4063     0.0000 
   H  31    1.4673     2.2900     4.9412     4.2369     4.9520     2.3715 
   H  32    3.0232     0.8135     3.2969     2.5070     4.8496     4.2429 
   H  33    3.7600     1.6022     3.8260     3.0708     5.5997     4.9905 
   H  34    4.0403     5.1741     3.9352     4.1695     1.2349     3.5252 
   H  35    5.4043     5.3658     2.6586     3.3565     2.1311     5.4909 
   H  36    4.3935     2.3868     4.6957     3.9526     6.4778     5.6264 
   H  37    4.5379     2.8291     5.4452     4.6762     7.0156     5.7414 
   H  38    3.6980     2.2092     5.0816     4.2880     6.3769     4.8869 
   H  39    5.6316     6.7687     5.1689     5.5531     2.6465     4.9956 
   H  40    6.6782     6.9164     4.2779     4.9719     3.1656     6.5330 
   H  41    6.7714     7.5066     5.3034     5.8741     3.3544     6.3311 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.8259     0.0000 
   H  33    3.3573     0.7971     0.0000 
   H  34    5.5076     5.8936     6.6691     0.0000 
   H  35    6.7151     5.8078     6.4228     2.8058     0.0000 
   H  36    3.7270     1.6343     0.8924     7.5276     7.3079     0.0000 
   H  37    3.6055     2.2127     1.6309     7.9958     8.0104     0.8768 
   H  38    2.7290     1.7880     1.5201     7.2947     7.5441     1.2400 
   H  39    7.0960     7.4668     8.2303     1.6200     3.2399     9.1003 
   H  40    8.0694     7.3994     8.0320     3.2400     1.6201     8.9196 
   H  41    8.2307     8.1094     8.8179     2.8059     2.8059     9.7089 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    0.8768     0.0000 
   H  39    9.5961     8.9078     0.0000 
   H  40    9.6084     9.1132     2.8059     0.0000 
   H  41   10.3092     9.7092     1.6200     1.6200     0.0000 



ATOMIC CHARGES
   S   1   -0.1273867175
   O   2   -0.3552691644
   O   3   -0.3386163085
   O   4   -0.3445135348
   O   5   -0.3864483738
   O   6   -0.3856995994
   C   7    0.1185432877
   C   8    0.1122036887
   C   9    0.1129261655
   C  10    0.1188555975
   C  11    0.1329976943
   C  12    0.0797467799
   C  13    0.1859463095
   C  14    0.0078559712
   C  15   -0.0066802124
   C  16   -0.0537944913
   C  17   -0.0537944913
   C  18   -0.0560985675
   C  19   -0.0613440378
   C  20   -0.0613440378
   C  21   -0.0617377251
   H  22    0.0650596779
   H  23    0.0646336348
   H  24    0.0647117556
   H  25    0.0654750628
   H  26    0.0739609741
   H  27    0.0587528790
   H  28    0.0587528790
   H  29    0.0964406632
   H  30    0.2100042163
   H  31    0.2100395722
   H  32    0.0374382659
   H  33    0.0374382659
   H  34    0.0621874927
   H  35    0.0621874927
   H  36    0.0237579114
   H  37    0.0237579114
   H  38    0.0237579114
   H  39    0.0617684150
   H  40    0.0617684150
   H  41    0.0617583710


BOND ANGLES
  11    1   15   C3   S3   C3    120.001
   8    2   11   C3   O3   C3    120.001
   7    3   13   C3   O3   C3    119.563
  12    4   13   C3   O3   C3    119.555
   9    5   30   C3   O3   HO    119.997
  10    6   31   C3   O3   HO    119.998
   3    7    8   O3   C3   C3    120.882
   3    7    9   O3   C3   C3    119.118
   3    7   22   O3   C3   HC     59.557
   8    7    9   C3   C3   C3    120.001
   8    7   22   C3   C3   HC    179.562
   9    7   22   C3   C3   HC     59.561
   2    8    7   O3   C3   C3    120.001
   2    8   12   O3   C3   C3    119.113
   2    8   23   O3   C3   HC     59.561
   7    8   12   C3   C3   C3    120.886
   7    8   23   C3   C3   HC    179.562
  12    8   23   C3   C3   HC     59.552
   5    9    7   O3   C3   C3    120.001
   5    9   10   O3   C3   C3    119.998
   5    9   24   O3   C3   HC     59.998
   7    9   10   C3   C3   C3    120.001
   7    9   24   C3   C3   HC     60.002
  10    9   24   C3   C3   HC    179.974
   6   10    9   O3   C3   C3    120.001
   6   10   11   O3   C3   C3    120.001
   6   10   25   O3   C3   HC     59.999
   9   10   11   C3   C3   C3    119.998
   9   10   25   C3   C3   HC     60.002
  11   10   25   C3   C3   HC    179.974
   1   11    2   S3   C3   O3    120.001
   1   11   10   S3   C3   C3    120.001
   1   11   26   S3   C3   HC     59.999
   2   11   10   O3   C3   C3    119.998
   2   11   26   O3   C3   HC     60.002
  10   11   26   C3   C3   HC    179.974
   4   12    8   O3   C3   C3    119.558
   4   12   27   O3   C3   HC     80.138
   4   12   28   O3   C3   HC    160.291
   8   12   27   C3   C3   HC    160.304
   8   12   28   C3   C3   HC     80.151
  27   12   28   HC   C3   HC     80.153
   3   13    4   O3   C3   O3    119.555
   3   13   14   O3   C3  Car    120.226
   3   13   29   O3   C3   HC     60.112
   4   13   14   O3   C3  Car    120.219
   4   13   29   O3   C3   HC    179.667
  14   13   29  Car   C3   HC     60.114
  13   14   16   C3  Car  Car    120.001
  13   14   17   C3  Car  Car    120.006
  16   14   17  Car  Car  Car    119.992
   1   15   18   S3   C3   C3    120.001
   1   15   32   S3   C3   HC     80.006
   1   15   33   S3   C3   HC    159.999
  18   15   32   C3   C3   HC    159.993
  18   15   33   C3   C3   HC     80.001
  32   15   33   HC   C3   HC     79.993
  14   16   19  Car  Car  Car    120.004
  14   16   34  Car  Car   HC    119.991
  19   16   34  Car  Car   HC    120.005
  14   17   20  Car  Car  Car    120.003
  14   17   35  Car  Car   HC    119.987
  20   17   35  Car  Car   HC    120.009
  15   18   36   C3   C3   HC     90.004
  15   18   37   C3   C3   HC    179.974
  15   18   38   C3   C3   HC     90.001
  36   18   37   HC   C3   HC     89.995
  36   18   38   HC   C3   HC    179.974
  37   18   38   HC   C3   HC     90.000
  16   19   21  Car  Car  Car    120.003
  16   19   39  Car  Car   HC    120.000
  21   19   39  Car  Car   HC    119.997
  17   20   21  Car  Car  Car    120.004
  17   20   40  Car  Car   HC    120.005
  21   20   40  Car  Car   HC    119.991
  19   21   20  Car  Car  Car    119.992
  19   21   41  Car  Car   HC    120.000
  20   21   41  Car  Car   HC    120.007


TORSION ANGLES
   2   11    1   15      0.026
  10   11    1   15    179.974
  26   11    1   15      0.026
  11    1   15   18    179.974
  11    1   15   32      0.026
  11    1   15   33      0.026
  11    2    8    7      0.026
  11    2    8   12    179.974
  11    2    8   23    179.974
   8    2   11    1    179.974
   8    2   11   10      0.026
   8    2   11   26    179.974
  13    3    7    8      0.026
  13    3    7    9    179.974
  13    3    7   22    179.974
   7    3   13    4      0.026
   7    3   13   14    179.974
   7    3   13   29    179.974
  13    4   12    8      0.026
  13    4   12   27    179.974
  13    4   12   28    179.974
  12    4   13    3      0.026
  12    4   13   14    179.974
  12    4   13   29      0.026
   7    9    5   30    179.974
  10    9    5   30      0.026
  24    9    5   30    179.974
   9   10    6   31    179.974
  11   10    6   31      0.026
  25   10    6   31    179.974
   3    7    8    2    179.974
   3    7    8   12      0.026
   3    7    8   23    179.974
   9    7    8    2      0.026
   9    7    8   12    179.974
   9    7    8   23      0.026
  22    7    8    2      0.026
  22    7    8   12    179.974
  22    7    8   23      0.026
   3    7    9    5      0.026
   3    7    9   10    179.974
   3    7    9   24      0.026
   8    7    9    5    179.974
   8    7    9   10      0.026
   8    7    9   24    179.974
  22    7    9    5      0.026
  22    7    9   10    179.974
  22    7    9   24      0.026
   2    8   12    4    179.974
   2    8   12   27      0.026
   2    8   12   28      0.026
   7    8   12    4      0.026
   7    8   12   27    179.974
   7    8   12   28    179.974
  23    8   12    4    179.974
  23    8   12   27      0.026
  23    8   12   28      0.026
   5    9   10    6      0.026
   5    9   10   11    179.974
   5    9   10   25      0.026
   7    9   10    6    179.974
   7    9   10   11      0.026
   7    9   10   25    179.974
  24    9   10    6      0.026
  24    9   10   11    179.974
  24    9   10   25      0.026
   6   10   11    1      0.026
   6   10   11    2    179.974
   6   10   11   26    180.000
   9   10   11    1    179.974
   9   10   11    2      0.026
   9   10   11   26    180.000
  25   10   11    1    180.000
  25   10   11    2    180.000
  25   10   11   26    180.000
   3   13   14   16      0.026
   3   13   14   17    179.974
   4   13   14   16    179.974
   4   13   14   17      0.026
  29   13   14   16      0.026
  29   13   14   17    179.974
  13   14   16   19    179.974
  13   14   16   34      0.026
  17   14   16   19      0.026
  17   14   16   34    179.974
  13   14   17   20    179.974
  13   14   17   35      0.026
  16   14   17   20      0.026
  16   14   17   35    179.974
   1   15   18   36    179.974
   1   15   18   37    179.974
   1   15   18   38      0.026
  32   15   18   36      0.026
  32   15   18   37      0.026
  32   15   18   38    179.974
  33   15   18   36      0.026
  33   15   18   37      0.026
  33   15   18   38    179.974
  14   16   19   21      0.026
  14   16   19   39    179.974
  34   16   19   21    179.974
  34   16   19   39      0.026
  14   17   20   21      0.026
  14   17   20   40    179.974
  35   17   20   21    179.974
  35   17   20   40      0.026
  16   19   21   20      0.026
  16   19   21   41    179.974
  39   19   21   20    179.974
  39   19   21   41      0.026
  17   20   21   19      0.026
  17   20   21   41    179.974
  40   20   21   19    179.974
  40   20   21   41      0.026


CHIRAL ATOMS
  40   20   21   41      0.026
  40   20   21   41      0.026
  40   20   21   41      0.026
  40   20   21   41      0.026
  40   20   21   41      0.026
  40   20   21   41      0.026