Mrv1652307301919592D          

 16 18  0  0  0  0            999 V2000
    2.3454   -2.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    0.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811    0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060   -2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205    0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0464   -0.5829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7580   -1.0003    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  1  2  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
 14 12  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
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004803

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@@]12CCC3C(CC3(C)C)C(=C)CCC1O2

> <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-/m1/s1

> <INCHI_KEY>
NVEQFIOZRFFVFW-CDKPOMLUSA-N

> <FORMULA>
C15H24O

> <MOLECULAR_WEIGHT>
220.356

> <EXACT_MASS>
220.182715393

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
26.46208273060642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB004803

> <GENERIC_NAME>
trans-Caryophyllene oxide

$$$$