Mrv1652309272007422D          

 11 12  0  0  0  0            999 V2000
 9999.073710001.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.544010000.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0670 9999.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.495910000.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4959 9998.9937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.067710000.6448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.353210000.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3532 9999.4072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0677 9998.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7822 9999.4072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.782210000.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  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  4  2  0  0  0  0
 10  5  1  1  0  0  0
  7  2  1  0  0  0  0
  1  7  1  0  0  0  0
  8  3  1  1  0  0  0
  6  3  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB014976

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)[C@@H]2C[C@H]1C(=C)[C@@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-9,11H,1,4-5H2,2-3H3/t7-,8+,9+/m1/s1

> <INCHI_KEY>
LCYXQUJDODZYIJ-VGMNWLOBSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.88230893843388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.628784049666666

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.937417626307106

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5139735302532715

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
45.1653

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014976

> <GENERIC_NAME>
(-)-trans-Pinocarveol

$$$$