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(2S)-2-(hydroxymethyl)-2H-furan-5-one
(2S)-2-(hydroxymethyl)-2H-furan-5-one ID: AN-36633
CAS:78508-96-0
Supplier:AN PharmaTech Co Ltd

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SMILES:O1[C@H](CO)C=CC1=O	10176122
FORMULA: C5H6O3
MASS: 114.0993
EXACT MASS: 114.0316941
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.6767     0.0000 
   O   3    1.7820     4.3155     0.0000 
   C   4    1.0000     1.7320     2.5876     0.0000 
   C   5    1.7820     1.0000     3.5202     1.0001     0.0000 
   C   6    1.6180     2.0885     2.5876     0.9999     1.7821     0.0000 
   C   7    1.6180     3.0608     1.7821     1.6180     2.5876     1.0000 
   C   8    1.0000     3.3317     1.0001     1.6180     2.5876     1.6180 
   H   9    0.9063     1.8700     2.6833     0.6200     0.9064     1.6153 
   H  10    1.4934     1.5968     3.2752     1.0813     0.6200     2.0509 
   H  11    2.2510     1.0813     4.0268     1.5968     0.6199     2.3986 
   H  12    2.2159     1.9696     3.1609     1.4537     1.9763     0.6200 
   H  13    2.2160     3.5405     1.9763     2.2160     3.1610     1.4538 
   H  14    3.1840     0.6200     4.8764     2.2901     1.4158     2.7084 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9999     0.0000 
   H   9    2.1026     1.8211     0.0000 
   H  10    2.6728     2.4337     0.6136     0.0000 
   H  11    3.2016     3.1347     1.3449     0.7970     0.0000 
   H  12    1.4537     2.2159     2.0654     2.3869     2.5515     0.0000 
   H  13    0.6201     1.4537     2.7201     3.2829     3.7796     1.7289 
   H  14    3.6771     3.9055     2.3221     1.9203     1.2047     2.5720 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    4.1605     0.0000 



ATOMIC CHARGES
   O   1   -0.4517630559
   O   2   -0.3910330772
   O   3   -0.2456120498
   C   4    0.1449476571
   C   5    0.0848701226
   C   6   -0.0350038652
   C   7    0.0221124675
   C   8    0.3323768783
   H   9    0.0802781187
   H  10    0.0597264251
   H  11    0.0597264251
   H  12    0.0611299666
   H  13    0.0686748456
   H  14    0.2095691415


BOND ANGLES
   4    1    8   C3   O3   C2    107.997
   5    2   14   C3   O3   HO    119.996
   1    4    5   O3   C3   C3    125.995
   1    4    6   O3   C3   C2    108.001
   1    4    9   O3   C3   HC     62.999
   5    4    6   C3   C3   C2    126.004
   5    4    9   C3   C3   HC     62.996
   6    4    9   C2   C3   HC    171.000
   2    5    4   O3   C3   C3    119.992
   2    5   10   O3   C3   HC    160.008
   2    5   11   O3   C3   HC     80.008
   4    5   10   C3   C3   HC     80.000
   4    5   11   C3   C3   HC    160.001
  10    5   11   HC   C3   HC     80.000
   4    6    7   C3   C2   C2    108.000
   4    6   12   C3   C2   HC    126.002
   7    6   12   C2   C2   HC    125.997
   6    7    8   C2   C2   C2    108.000
   6    7   13   C2   C2   HC    126.005
   8    7   13   C2   C2   HC    125.995
   1    8    3   O3   C2   O2    125.995
   1    8    7   O3   C2   C2    108.001
   3    8    7   O2   C2   C2    126.004


TORSION ANGLES
   8    1    4    5    179.974
   8    1    4    6      0.026
   8    1    4    9    179.974
   4    1    8    3    179.974
   4    1    8    7      0.026
  14    2    5    4    179.974
  14    2    5   10      0.026
  14    2    5   11      0.026
   1    4    5    2    179.974
   1    4    5   10      0.026
   1    4    5   11      0.026
   6    4    5    2      0.026
   6    4    5   10    179.974
   6    4    5   11    179.974
   9    4    5    2    179.974
   9    4    5   10      0.026
   9    4    5   11      0.026
   1    4    6    7      0.026
   1    4    6   12    179.974
   5    4    6    7    179.974
   5    4    6   12      0.026
   9    4    6    7      0.026
   9    4    6   12    179.974
   4    6    7    8      0.026
   4    6    7   13    179.974
  12    6    7    8    179.974
  12    6    7   13      0.026
   6    7    8    1      0.026
   6    7    8    3    179.974
  13    7    8    1    179.974
  13    7    8    3      0.026


CHIRAL ATOMS
  13    7    8    3      0.026