Ketcher 07201510422D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
   12.0579    7.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598    9.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598    6.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1919    6.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598    8.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7278    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7278    3.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    7.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7278    6.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1919    5.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3259    8.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8618    7.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7278    2.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    3.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3259    7.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938    8.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0     0  0
  2 10  1  0     0  0
  3 19  1  0     0  0
  4 20  1  0     0  0
  5  6  2  0     0  0
  5 11  1  0     0  0
  6 12  1  0     0  0
  7 11  2  0     0  0
  7 13  1  0     0  0
  8 14  1  0     0  0
  8 21  1  0     0  0
  9 16  2  0     0  0
  9 21  1  0     0  0
 10 17  2  0     0  0
 10 22  1  0     0  0
 11 15  1  0     0  0
 12 13  2  0     0  0
 12 19  1  0     0  0
 13 20  1  0     0  0
 14 15  1  0     0  0
 14 22  1  0     0  0
 15 18  2  0     0  0
M  END
> <ID>
CHEBI:86538

> <NAME>
2,3-diacetoxypropioveratrone

> <DEFINITION>
An aromatic ketone that is propiophenone substituted by acetoxy groups at positions 1 and 2 and methoxy groups at positions 3' and 4' respectively.

> <STAR>
3

> <IUPAC_NAME>
3-(3,4-dimethoxyphenyl)-3-oxopropane-1,2-diyl diacetate

> <FORMULA>
C15H18O7

> <MASS>
310.29920

> <MONOISOTOPIC_MASS>
310.10525

> <CHARGE>
0

> <SMILES>
COc1ccc(cc1OC)C(=O)C(COC(C)=O)OC(C)=O

> <INCHI>
InChI=1S/C15H18O7/c1-9(16)21-8-14(22-10(2)17)15(18)11-5-6-12(19-3)13(7-11)20-4/h5-7,14H,8H2,1-4H3

> <INCHIKEY>
CCCJAULJBXHHEV-UHFFFAOYSA-N

$$$$