Mrv0541 02241221402D          

 17 19  0  0  0  0            999 V2000
    0.8002    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427   -0.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -1.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080   -0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1670    0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    0.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087   -2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -2.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4583   -2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -1.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025879

> <DATABASE_NAME>
chemdb

> <SMILES>
CC12CCC3C(CC3(C)CO)C(=C)CCC1O2

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-10-4-5-13-15(3,17-13)7-6-12-11(10)8-14(12,2)9-16/h11-13,16H,1,4-9H2,2-3H3

> <INCHI_KEY>
XLKXIWMHACWINL-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.346795532487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.0⁴,⁶]dodecan-12-yl}methanol

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.3377567266666666

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.16628022543005

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4131978016769473

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
67.9876

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.0⁴,⁶]dodecan-12-yl}methanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Hydroxycaryophyllene

$$$$