Mrv1652307301919592D          

 16 18  0  0  0  0            999 V2000
    2.6969   -2.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    0.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093   -1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769   -1.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515   -1.0852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0812   -0.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855   -0.2770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7684   -0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14  9  1  0  0  0  0
 12 14  1  0  0  0  0
 15  4  1  6  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 13 16  1  1  0  0  0
 15 16  1  1  0  0  0
 10  1  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB015732

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@]12CCC3C(CC3(C)C)C(=C)CC[C@@H]1O2

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11?,12?,13-,15+/m0/s1

> <INCHI_KEY>
NVEQFIOZRFFVFW-NSOJWWLLSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.630107605011347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,6S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.0^{4,6}]dodecane

> <JCHEM_LOGP>
3.6185278833333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224447799898045

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
66.2129

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6S)-4,12,12-trimethyl-9-methylidene-5-oxatricyclo[8.2.0.0^{4,6}]dodecane

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015732

> <GENERIC_NAME>
Caryophyllene alpha-oxide

$$$$