Mrv0541 02241223402D          

 17 19  0  0  0  0            999 V2000
    0.2477   -2.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833   -1.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -1.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    0.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9807    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595    1.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    1.1557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    2.3109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB004098

> <DATABASE_NAME>
foodb

> <SMILES>
C=C1CCC2C1C1OC(=O)C(=C)C1CCC2=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2

> <INCHI_KEY>
NETSQGRTUNRXEO-UHFFFAOYSA-N

> <FORMULA>
C15H18O2

> <MOLECULAR_WEIGHT>
230.3022

> <EXACT_MASS>
230.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.799447386308486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,9-trimethylidene-dodecahydroazuleno[4,5-b]furan-2-one

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.075255217333333

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.865903641179668

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
65.97139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9-trimethylidene-octahydroazuleno[4,5-b]furan-2-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004098

> <GENERIC_NAME>
Dehydrocostus lactone

$$$$