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D-Glucal Triacetate
D-Glucal Triacetate ID: B187260
CAS:2873-29-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:[C@@H]1([C@@H](C=CO[C@@H]1COC(=O)C)OC(=O)C)OC(=O)C	
FORMULA: C12H16O7
MASS: 272.2512
EXACT MASS: 272.0896029
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7504     0.0000 
   C   3    0.7417     1.2921     0.0000 
   O   4    0.7504     1.3000     1.2921     0.0000 
   C   5    1.3000     0.7504     1.4967     1.9857     0.0000 
   O   6    1.2993     0.7500     1.9766     1.5008     1.2993     0.0000 
   C   7    1.5008     1.2993     1.3000     2.2512     0.7500     1.9845 
   C   8    1.2993     1.5008     1.9766     0.7500     2.2512     1.3000 
   C   9    1.9912     1.3065     2.5986     2.2554     1.5083     0.7546 
   O  10    1.2921     1.4917     0.7504     1.9787     1.2921     2.2417 
   C  11    2.2471     2.9975     1.9857     1.9787     3.4365     3.4330 
   C  12    1.2921     1.9787     0.7504     1.4917     2.2471     2.5914 
   O  13    1.4967     2.2471     1.3000     1.2921     2.7037     2.6995 
   O  14    2.2512     1.5008     2.6995     2.7060     1.2993     1.3000 
   O  15    1.5083     1.3065     2.2500     1.3065     1.9912     0.7546 
   O  16    2.6995     3.4330     2.2512     2.5914     3.7479     3.9636 
   C  17    1.9912     2.2554     2.5986     1.3065     3.0058     1.9873 
   C  18    2.6057     1.9923     3.2696     2.7110     2.2583     1.3065 
   C  19    2.6957     3.4286     2.5917     2.2399     3.9617     3.7407 

              C   7      C   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.7052     0.0000 
   C   9    2.2583     1.9873     0.0000 
   O  10    0.7463     2.5914     2.7043     0.0000 
   C  11    3.2706     2.5914     4.1777     2.6000     0.0000 
   C  12    1.9842     2.2417     3.2700     1.3000     1.3000     0.0000 
   O  13    2.6000     1.9766     3.4384     1.9857     0.7504     0.7504 
   O  14    1.9845     2.6000     0.7546     2.5914     4.4984     3.4330 
   O  15    2.6057     0.7546     1.3000     2.7043     3.2700     2.7043 
   O  16    3.4365     3.2619     4.6854     2.7060     0.7500     1.5008 
   C  17    3.4438     0.7546     2.6000     3.2700     2.7043     2.7043 
   C  18    3.0083     2.2554     0.7500     3.4370     4.6854     3.8978 
   C  19    3.8917     2.6935     4.4953     3.2633     0.7432     1.9776 

              O  13      O  14      O  15      O  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   O  14    3.7479     0.0000 
   O  15    2.5986     1.9873     0.0000 
   O  16    1.2993     4.9153     3.8978     0.0000 
   C  17    2.2500     3.2725     1.3000     3.4370     0.0000 
   C  18    3.9699     1.3065     1.5008     5.2515     2.7060     0.0000 
   C  19    1.2917     4.9104     3.4321     1.2951     2.5944     4.9138 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.2560684594
   C   2    0.2374573463
   C   3    0.2530439439
   O   4   -0.4441366836
   C   5    0.0605542584
   O   6   -0.4436176827
   C   7    0.1715188501
   C   8    0.3176774100
   C   9    0.3178659125
   O  10   -0.4685763985
   C  11    0.3176681129
   C  12    0.2555097568
   O  13   -0.4443785042
   O  14   -0.2500790319
   O  15   -0.2500883177
   O  16   -0.2500884633
   C  17    0.1211971868
   C  18    0.1212068083
   C  19    0.1211970365


BOND ANGLES
   2    1    3   C3   C3   C3    119.982
   2    1    4   C3   C3   O3    120.037
   3    1    4   C3   C3   O3    119.982
   1    2    5   C3   C3   C2    120.037
   1    2    6   C3   C3   O3    119.982
   5    2    6   C2   C3   O3    119.982
   1    3   10   C3   C3   O2    119.982
   1    3   12   C3   C3   C3    119.982
  10    3   12   O2   C3   C3    120.037
   1    4    8   C3   O3   C2    119.982
   2    5    7   C3   C2   C2    119.982
   2    6    9   C3   O3   C2    120.528
   5    7   10   C2   C2   O2    119.430
   4    8   15   O3   C2   O2    120.528
   4    8   17   O3   C2   C3    120.528
  15    8   17   O2   C2   C3    118.945
   6    9   14   O3   C2   O2    118.945
   6    9   18   O3   C2   C3    120.528
  14    9   18   O2   C2   C3    120.528
   3   10    7   C3   O2   C2    120.589
  13   11   16   O3   C2   O2    119.982
  13   11   19   O3   C2   C3    119.717
  16   11   19   O2   C2   C3    120.301
   3   12   13   C3   C3   O3    120.037
  11   13   12   C2   O3   C3    120.037


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    4    179.974
   6    2    1    3    179.974
   6    2    1    4      0.026
  10    3    1    2      0.026
  10    3    1    4    179.974
  12    3    1    2    179.974
  12    3    1    4      0.026
   2    1    4    8      0.026
   3    1    4    8    179.974
   7    5    2    1      0.026
   7    5    2    6    179.974
   1    2    6    9    179.974
   5    2    6    9      0.026
   5    7   10    3      0.026
  15    8    4    1      0.026
  17    8    4    1    179.974
  14    9    6    2      0.026
  18    9    6    2    179.974
   7   10    3    1      0.026
   7   10    3   12    179.974
  16   11   13   12      0.026
  19   11   13   12    179.974
   1    3   12   13      0.026
  10    3   12   13    179.974
  11   13   12    3    179.974
   2    5    7   10      0.026


CHIRAL ATOMS
   2    5    7   10      0.026
   2    5    7   10      0.026
   2    5    7   10      0.026