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(3R)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde
(3R)-1,4-dioxaspiro[4.5]decane-3-carbaldehyde ID: AN-5893
CAS:78008-36-3
Supplier:AN PharmaTech Co Ltd

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SMILES:O1C2(OC[C@@H]1C=O)CCCCC2	10855919
FORMULA: C9H14O3
MASS: 170.2057
EXACT MASS: 170.0942943
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.6180     0.0000 
   O   3    2.6767     3.0608     0.0000 
   C   4    1.0000     1.0000     3.3318     0.0000 
   C   5    1.9972     1.0893     4.0671     1.0000     0.0000 
   C   6    1.0893     1.9972     3.7659     1.0000     1.7320     0.0000 
   C   7    2.6767     2.0886     5.0064     1.7320     1.0000     2.0000 
   C   8    2.0886     2.6767     4.7650     1.7320     2.0000     1.0000 
   C   9    2.7113     2.7113     5.3053     2.0000     1.7320     1.7320 
   C  10    0.9999     1.6180     1.7321     1.6180     2.4541     2.0714 
   C  11    1.6180     0.9999     2.0886     1.6180     2.0714     2.4541 
   C  12    1.7820     2.5876     0.9999     2.5877     3.4537     2.8565 
   H  13    2.5794     1.3693     4.4301     1.5968     0.6200     2.3451 
   H  14    1.9536     0.5724     3.6331     1.0813     0.6200     2.0295 
   H  15    0.5724     1.9536     3.2035     1.0813     2.0295     0.6200 
   H  16    1.3693     2.5794     3.9500     1.5968     2.3451     0.6200 
   H  17    3.2699     2.6839     5.6261     2.3451     1.5967     2.5068 
   H  18    3.0240     2.0896     5.1296     2.0295     1.0812     2.5068 
   H  19    2.0896     3.0240     4.7212     2.0295     2.5068     1.0812 
   H  20    2.6839     3.2699     5.3587     2.3451     2.5068     1.5967 
   H  21    3.0902     3.2922     5.7434     2.5069     2.3451     2.0296 
   H  22    3.2922     3.0902     5.8371     2.5069     2.0296     2.3451 
   H  23    0.9063     2.1026     1.8700     1.8210     2.7721     1.9574 
   H  24    2.1989     1.1202     2.3947     2.0014     2.1811     2.9308 
   H  25    2.0014     1.6116     1.5714     2.1989     2.6901     2.9571 
   H  26    1.9171     3.0316     1.4158     2.8490     3.7884     2.9065 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     1.0000     0.0000 
   C  10    3.3317     3.0608     3.5739     0.0000 
   C  11    3.0608     3.3317     3.5739     1.0000     0.0000 
   C  12    4.3155     3.8543     4.4819     1.0001     1.7821     0.0000 
   H  13    1.0812     2.5068     2.0295     2.9179     2.3582     3.9130 
   H  14    1.5967     2.5068     2.3451     2.1473     1.5668     3.1341 
   H  15    2.5068     1.5967     2.3451     1.5668     2.1473     2.2653 
   H  16    2.5068     1.0812     2.0295     2.3582     2.9179     2.9811 
   H  17    0.6200     2.0295     1.0813     3.9503     3.6673     4.9316 
   H  18    0.6200     2.3451     1.5968     3.5353     3.0895     4.5349 
   H  19    2.3451     0.6200     1.5968     3.0895     3.5353     3.7604 
   H  20    2.0295     0.6200     1.0813     3.6673     3.9503     4.4305 
   H  21    1.5967     1.0813     0.6200     4.0151     4.1131     4.8719 
   H  22    1.0813     1.5967     0.6200     4.1131     4.0151     5.0467 
   H  23    3.5452     2.9521     3.6171     0.6200     1.6153     0.9064 
   H  24    3.1769     3.7317     3.8310     1.6116     0.6200     2.2972 
   H  25    3.6807     3.8801     4.1781     1.1202     0.6200     1.5351 
   H  26    4.5736     3.8748     4.6097     1.4158     2.3266     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    2.6463     2.1562     0.0000 
   H  16    2.9532     2.6463     0.7971     0.0000 
   H  17    1.5278     2.1652     3.0557     2.9499     0.0000 
   H  18    0.7846     1.5278     2.9499     3.0556     0.7971     0.0000 
   H  19    3.0556     2.9499     1.5278     0.7846     2.6463     2.9532 
   H  20    2.9499     3.0557     2.1652     1.5278     2.1562     2.6463 
   H  21    2.6463     2.9532     2.6464     2.1562     1.5278     2.1652 
   H  22    2.1562     2.6464     2.9532     2.6463     0.7848     1.5279 
   H  23    3.3020     2.5779     1.3596     2.0816     4.1497     3.8386 
   H  24    2.3054     1.5855     2.6991     3.4424     3.7505     3.0824 
   H  25    2.9528     2.1702     2.5664     3.3600     4.2865     3.6974 
   H  26    4.2982     3.5474     2.2878     2.8997     5.1769     4.8607 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    1.5279     0.7848     0.0000 
   H  22    2.1652     1.5278     0.7970     0.0000 
   H  23    2.8574     3.5246     3.9813     4.1981     0.0000 
   H  24    4.0045     4.3402     4.4077     4.2028     2.2303     0.0000 
   H  25    4.0300     4.5001     4.7049     4.6305     1.7042     0.8296 
   H  26    3.6824     4.4103     4.9340     5.2020     1.0286     2.8773 

              H  25      H  26
              ----------------------
   H  25    0.0000 
   H  26    2.1434     0.0000 



ATOMIC CHARGES
   O   1   -0.3359234807
   O   2   -0.3456001871
   O   3   -0.2982010145
   C   4    0.1710639368
   C   5    0.0014400654
   C   6    0.0014400654
   C   7   -0.0481876942
   C   8   -0.0481876942
   C   9   -0.0527232783
   C  10    0.1398665730
   C  11    0.0838389188
   C  12    0.1512260517
   H  13    0.0316894538
   H  14    0.0316894538
   H  15    0.0316894538
   H  16    0.0316894538
   H  17    0.0266939260
   H  18    0.0266939260
   H  19    0.0266939260
   H  20    0.0266939260
   H  21    0.0265326666
   H  22    0.0265326666
   H  23    0.0696959262
   H  24    0.0590969542
   H  25    0.0590969542
   H  26    0.1054590509


BOND ANGLES
   4    1   10   C3   O3   C3    108.001
   4    2   11   C3   O3   C3    108.001
   1    4    2   O3   C3   O3    107.997
   1    4    5   O3   C3   C3    173.999
   1    4    6   O3   C3   C3     66.002
   2    4    5   O3   C3   C3     66.002
   2    4    6   O3   C3   C3    173.999
   5    4    6   C3   C3   C3    119.999
   4    5    7   C3   C3   C3    120.001
   4    5   13   C3   C3   HC    160.002
   4    5   14   C3   C3   HC     80.004
   7    5   13   C3   C3   HC     79.997
   7    5   14   C3   C3   HC    159.996
  13    5   14   HC   C3   HC     79.999
   4    6    8   C3   C3   C3    120.001
   4    6   15   C3   C3   HC     80.004
   4    6   16   C3   C3   HC    160.002
   8    6   15   C3   C3   HC    159.996
   8    6   16   C3   C3   HC     79.997
  15    6   16   HC   C3   HC     79.999
   5    7    9   C3   C3   C3    120.001
   5    7   17   C3   C3   HC    159.996
   5    7   18   C3   C3   HC     79.997
   9    7   17   C3   C3   HC     80.004
   9    7   18   C3   C3   HC    160.002
  17    7   18   HC   C3   HC     79.999
   6    8    9   C3   C3   C3    120.001
   6    8   19   C3   C3   HC     79.997
   6    8   20   C3   C3   HC    159.996
   9    8   19   C3   C3   HC    160.002
   9    8   20   C3   C3   HC     80.004
  19    8   20   HC   C3   HC     79.999
   7    9    8   C3   C3   C3    119.999
   7    9   21   C3   C3   HC    159.996
   7    9   22   C3   C3   HC     80.006
   8    9   21   C3   C3   HC     80.006
   8    9   22   C3   C3   HC    159.996
  21    9   22   HC   C3   HC     79.990
   1   10   11   O3   C3   C3    108.000
   1   10   12   O3   C3   C2    126.002
   1   10   23   O3   C3   HC     62.999
  11   10   12   C3   C3   C2    125.998
  11   10   23   C3   C3   HC    171.000
  12   10   23   C2   C3   HC     63.003
   2   11   10   O3   C3   C3    108.000
   2   11   24   O3   C3   HC     84.009
   2   11   25   O3   C3   HC    167.999
  10   11   24   C3   C3   HC    167.990
  10   11   25   C3   C3   HC     84.001
  24   11   25   HC   C3   HC     83.990
   3   12   10   O2   C2   C3    120.003
   3   12   26   O2   C2   HC    120.008
  10   12   26   C3   C2   HC    119.989


TORSION ANGLES
  10    1    4    2      0.026
  10    1    4    5      0.026
  10    1    4    6    179.974
   4    1   10   11      0.026
   4    1   10   12    179.974
   4    1   10   23    179.974
  11    2    4    1      0.026
  11    2    4    5    179.974
  11    2    4    6      0.026
   4    2   11   10      0.026
   4    2   11   24    179.974
   4    2   11   25    179.974
   1    4    5    7    179.974
   1    4    5   13      0.026
   1    4    5   14      0.026
   2    4    5    7    179.974
   2    4    5   13      0.026
   2    4    5   14      0.026
   6    4    5    7      0.026
   6    4    5   13    179.974
   6    4    5   14    179.974
   1    4    6    8    179.974
   1    4    6   15      0.026
   1    4    6   16      0.026
   2    4    6    8    179.974
   2    4    6   15      0.026
   2    4    6   16      0.026
   5    4    6    8      0.026
   5    4    6   15    179.974
   5    4    6   16    179.974
   4    5    7    9      0.026
   4    5    7   17    179.974
   4    5    7   18    179.974
  13    5    7    9    179.974
  13    5    7   17      0.026
  13    5    7   18      0.026
  14    5    7    9    179.974
  14    5    7   17      0.026
  14    5    7   18      0.026
   4    6    8    9      0.026
   4    6    8   19    179.974
   4    6    8   20    179.974
  15    6    8    9    179.974
  15    6    8   19      0.026
  15    6    8   20      0.026
  16    6    8    9    179.974
  16    6    8   19      0.026
  16    6    8   20      0.026
   5    7    9    8      0.026
   5    7    9   21    179.974
   5    7    9   22    179.974
  17    7    9    8    179.974
  17    7    9   21      0.026
  17    7    9   22      0.026
  18    7    9    8    179.974
  18    7    9   21      0.026
  18    7    9   22      0.026
   6    8    9    7      0.026
   6    8    9   21    179.974
   6    8    9   22    179.974
  19    8    9    7    179.974
  19    8    9   21      0.026
  19    8    9   22      0.026
  20    8    9    7    179.974
  20    8    9   21      0.026
  20    8    9   22      0.026
   1   10   11    2      0.026
   1   10   11   24    179.974
   1   10   11   25    179.974
  12   10   11    2    179.974
  12   10   11   24      0.026
  12   10   11   25      0.026
  23   10   11    2      0.026
  23   10   11   24    179.974
  23   10   11   25    179.974
   1   10   12    3    179.974
   1   10   12   26      0.026
  11   10   12    3      0.026
  11   10   12   26    179.974
  23   10   12    3    179.974
  23   10   12   26      0.026


CHIRAL ATOMS
  23   10   12   26      0.026