Mrv0541 02241220172D          

 18 20  0  0  0  0            999 V2000
   -4.8027   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5171   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8027   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3737   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5159   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  2  0  0  0  0
  2 11  2  0  0  0  0
 12 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027896

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CC(=O)C2=CC3=C(OC(=O)C=C3)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O4/c1-14(2)7-10(15)9-5-8-3-4-13(16)17-11(8)6-12(9)18-14/h3-6H,7H2,1-2H3

> <INCHI_KEY>
WEDGVCZUPFZNDE-UHFFFAOYSA-N

> <FORMULA>
C14H12O4

> <MOLECULAR_WEIGHT>
244.2427

> <EXACT_MASS>
244.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.86595039297392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),6,9-tetraene-5,11-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.8188293203333334

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.011300740673128

> <JCHEM_PKA_STRONGEST_BASIC>
-4.924175223851121

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
65.6119

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1,3(8),6,9-tetraene-5,11-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Graveolone

> <CAS>
16499-05-1

$$$$