Mrv0541 05061309182D          

 16 18  0  0  0  0            999 V2000
   -0.6231    0.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688    1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    1.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    0.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0593    1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400   -0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363   -1.8872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB015670

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CC2C3C(=O)C1C3(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O/c1-9-8-10-12-13(16)11(9)15(12,4)7-5-6-14(10,2)3/h8,10-12H,5-7H2,1-4H3

> <INCHI_KEY>
KKQDNHZABGRCAS-UHFFFAOYSA-N

> <FORMULA>
C15H22O

> <MOLECULAR_WEIGHT>
218.3346

> <EXACT_MASS>
218.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.96104022675802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6,6,9-tetramethyltricyclo[5.4.0.0²,¹⁰]undec-8-en-11-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.4338748249999997

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.116475791586268

> <JCHEM_PKA_STRONGEST_BASIC>
-7.5901494989658485

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
66.3876

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,9-tetramethyltricyclo[5.4.0.0²,¹⁰]undec-8-en-11-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015670

> <GENERIC_NAME>
Vulgarone A

$$$$