Mrv1533007131514012D          

 18 20  0  0  1  0            999 V2000
    4.1538    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    1.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233    1.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    0.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    0.4040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3821   -0.4075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3424    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    1.1318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7465   -0.9335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0234   -1.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    0.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -1.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  6  0  0  0
 14  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 15 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB029744

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12CC(C)(C)[C@]1([H])CC[C@]1(C)CCC[C@@]2(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m1/s1

> <INCHI_KEY>
FUQAYSQLAOJBBC-PAPYEOQZSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.372

> <EXACT_MASS>
222.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.41183466308589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R,8S)-4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-ol

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.427033741333333

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18952770320995593

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
66.5019

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,8S)-4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB029744

> <GENERIC_NAME>
caryophyllene alcohol

$$$$