14-Hydroxycaryophyllene-5,6-oxide
  Mrv2104 06072104272D          

 19 21  0  0  1  0            999 V2000
    1.6323   -0.8249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6323   -1.6499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8029   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2146   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162   -0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396   -0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   -2.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -1.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4116   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838   -2.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5799   -0.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 12 18  1  0  0  0  0
 14 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000928

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12CC(C)(CO)[C@]1([H])CCC1(C)OC1CCC2=C

> <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/t11-,12-,13?,14?,15?/m1/s1

> <INCHI_KEY>
XLKXIWMHACWINL-ILDWOOSOSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.855082224097285e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
27.891434217505093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,10S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-12-yl]methanol

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.3377567266666666

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
[(1R,10S)-4,12-dimethyl-9-methylidene-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-12-yl]methanol

> <JCHEM_VEBER_RULE>
1

$$$$