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5-acetyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one
5-acetyl-6-hydroxy-2,2-dimethyl-1,3-dioxin-4-one ID: AN-35668
CAS:85920-63-4
Supplier:AN PharmaTech Co Ltd

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SMILES:O1C(OC(=O)C(=C1O)C(=O)C)(C)C	10899358
FORMULA: C8H10O5
MASS: 186.1620
EXACT MASS: 186.0528234
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   O   3    1.7321     3.0000     0.0000 
   O   4    3.0000     1.7320     3.4641     0.0000 
   O   5    3.4641     3.0000     3.0000     1.7321     0.0000 
   C   6    1.0000     1.0000     2.6458     2.6457     3.6056     0.0000 
   C   7    1.9318     1.4142     3.6327     3.1196     4.3814     1.0000 
   C   8    1.4142     1.9318     3.1196     3.6326     4.5747     1.0000 
   C   9    1.7320     1.7320     1.7321     1.7320     1.7321     2.0000 
   C  10    1.0000     2.0000     1.0001     2.6457     2.6458     1.7320 
   C  11    2.0000     1.0000     2.6458     1.0000     2.0000     1.7320 
   C  12    2.6458     2.6458     2.0000     2.0000     1.0000     3.0000 
   C  13    3.0000     3.4641     1.7320     3.0000     1.7320     3.6055 
   H  14    2.1763     1.0698     3.7684     2.6488     4.0596     1.1766 
   H  15    2.5358     1.9038     4.2476     3.5256     4.9033     1.6200 
   H  16    1.8699     1.9038     3.6001     3.6354     4.7624     1.1766 
   H  17    1.9037     1.8698     3.6354     3.6000     4.7489     1.1766 
   H  18    1.9038     2.5358     3.5257     4.2476     5.1816     1.6200 
   H  19    1.0698     2.1763     2.6489     3.7683     4.4803     1.1766 
   H  20    2.4825     3.1995     1.1121     3.0634     2.1114     3.1879 
   H  21    3.3533     4.0130     1.8396     3.6200     2.2900     4.0601 
   H  22    3.5505     3.8121     2.3520     3.0634     1.5200     4.0750 
   H  23    1.8397     3.3533     0.6200     4.0131     3.6200     2.8292 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.9093     2.9093     0.0000 
   C  10    2.7320     2.3941     1.0000     0.0000 
   C  11    2.3942     2.7320     1.0000     1.7320     0.0000 
   C  12    3.8982     3.8982     1.0001     1.7321     1.7321     0.0000 
   C  13    4.5747     4.3813     1.7321     2.0000     2.6458     1.0000 
   H  14    0.6200     1.5679     2.7583     2.8015     2.0631     3.7041 
   H  15    0.6200     1.4158     3.4980     3.3520     2.9035     4.4769 
   H  16    0.6200     0.5572     3.1762     2.8015     2.8242     4.1762 
   H  17    0.5572     0.6200     3.1762     2.8242     2.8015     4.1762 
   H  18    1.4158     0.6201     3.4980     2.9035     3.3521     4.4769 
   H  19    1.5678     0.6200     2.7583     2.0631     2.8015     3.7041 
   H  20    4.1798     3.8883     1.5201     1.4956     2.5121     1.1766 
   H  21    5.0484     4.7624     2.2901     2.3716     3.2380     1.6199 
   H  22    5.0154     4.9032     2.1115     2.5558     2.9083     1.1766 
   H  23    3.7684     3.1085     2.2901     1.4158     3.1408     2.6200 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    4.4802     0.0000 
   H  15    5.1815     0.8768     0.0000 
   H  16    4.7490     1.2400     0.8768     0.0000 
   H  17    4.7624     1.1766     0.8057     0.0739     0.0000 
   H  18    4.9033     2.0319     1.6200     0.8057     0.8769     0.0000 
   H  19    4.0596     2.0738     2.0318     1.1766     1.2399     0.8768 
   H  20    0.6200     4.1571     4.7965     4.2930     4.3131     4.3814 
   H  21    0.6200     5.0015     5.6632     5.1697     5.1897     5.2466 
   H  22    0.6200     4.8614     5.6088     5.2387     5.2465     5.4458 
   H  23    2.2901     3.9967     4.3643     3.6327     3.6785     3.4198 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    3.5219     0.0000 
   H  21    4.3813     0.8768     0.0000 
   H  22    4.6181     1.2399     0.8768     0.0000 
   H  23    2.5618     1.6779     2.2900     2.9055     0.0000 



ATOMIC CHARGES
   O   1   -0.4216821625
   O   2   -0.4188823752
   O   3   -0.4795233460
   O   4   -0.2444685496
   O   5   -0.2918734472
   C   6    0.2544388887
   C   7    0.0128109951
   C   8    0.0128109951
   C   9    0.1802629031
   C  10    0.3000254780
   C  11    0.3525117681
   C  12    0.1737785906
   C  13   -0.0009282159
   H  14    0.0304357596
   H  15    0.0304357596
   H  16    0.0304357596
   H  17    0.0304357596
   H  18    0.0304357596
   H  19    0.0304357596
   H  20    0.0309375739
   H  21    0.0309375739
   H  22    0.0309375739
   H  23    0.2952911984


BOND ANGLES
   6    1   10   C3   O2   C2    119.999
   6    2   11   C3   O3   C2    120.001
  10    3   23   C2   O2   HO    119.998
   1    6    2   O2   C3   O3    120.001
   1    6    7   O2   C3   C3    149.999
   1    6    8   O2   C3   C3     90.000
   2    6    7   O3   C3   C3     90.000
   2    6    8   O3   C3   C3    149.999
   7    6    8   C3   C3   C3     59.999
   6    7   14   C3   C3   HC     90.000
   6    7   15   C3   C3   HC    179.974
   6    7   16   C3   C3   HC     90.000
  14    7   15   HC   C3   HC     90.000
  14    7   16   HC   C3   HC    179.974
  15    7   16   HC   C3   HC     90.000
   6    8   17   C3   C3   HC     89.999
   6    8   18   C3   C3   HC    179.974
   6    8   19   C3   C3   HC     90.001
  17    8   18   HC   C3   HC     90.005
  17    8   19   HC   C3   HC    179.974
  18    8   19   HC   C3   HC     89.995
  10    9   11   C2   C2   C2    120.001
  10    9   12   C2   C2   C2    119.998
  11    9   12   C2   C2   C2    120.001
   1   10    3   O2   C2   O2    120.001
   1   10    9   O2   C2   C2    120.001
   3   10    9   O2   C2   C2    119.998
   2   11    4   O3   C2   O2    120.001
   2   11    9   O3   C2   C2    119.999
   4   11    9   O2   C2   C2    120.001
   5   12    9   O2   C2   C2    119.998
   5   12   13   O2   C2   C3    120.001
   9   12   13   C2   C2   C3    120.001
  12   13   20   C2   C3   HC     89.999
  12   13   21   C2   C3   HC    179.974
  12   13   22   C2   C3   HC     90.001
  20   13   21   HC   C3   HC     90.000
  20   13   22   HC   C3   HC    179.974
  21   13   22   HC   C3   HC     90.000


TORSION ANGLES
  10    1    6    2      0.026
  10    1    6    7    179.974
  10    1    6    8    179.974
   6    1   10    3    179.974
   6    1   10    9      0.026
  11    2    6    1      0.026
  11    2    6    7    179.974
  11    2    6    8    179.974
   6    2   11    4    179.974
   6    2   11    9      0.026
  23    3   10    1      0.026
  23    3   10    9    179.974
   1    6    7   14    179.974
   1    6    7   15    180.000
   1    6    7   16      0.026
   2    6    7   14      0.026
   2    6    7   15    180.000
   2    6    7   16    179.974
   8    6    7   14    179.974
   8    6    7   15    180.000
   8    6    7   16      0.026
   1    6    8   17    179.974
   1    6    8   18      0.026
   1    6    8   19      0.026
   2    6    8   17      0.026
   2    6    8   18    179.974
   2    6    8   19    179.974
   7    6    8   17      0.026
   7    6    8   18    179.974
   7    6    8   19    179.974
  11    9   10    1      0.026
  11    9   10    3    179.974
  12    9   10    1    179.974
  12    9   10    3      0.026
  10    9   11    2      0.026
  10    9   11    4    179.974
  12    9   11    2    179.974
  12    9   11    4      0.026
  10    9   12    5    179.974
  10    9   12   13      0.026
  11    9   12    5      0.026
  11    9   12   13    179.974
   5   12   13   20    179.974
   5   12   13   21    179.974
   5   12   13   22      0.026
   9   12   13   20      0.026
   9   12   13   21      0.026
   9   12   13   22    179.974