Caryophyllene-5,6-oxide-2,12-glycol
  Mrv2104 06072104272D          

 20 22  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
    2.5037   -3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -2.9761    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  1  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
  5 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000929

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O3/c1-13(2)8-11-10(13)4-6-14(3)12(18-14)5-7-15(11,17)9-16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12?,14?,15?/m1/s1

> <INCHI_KEY>
OHDVDXBNIVPOOL-OIPGIEPVSA-N

> <FORMULA>
C15H26O3

> <MOLECULAR_WEIGHT>
254.37

> <EXACT_MASS>
254.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1078406612818694e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
28.71016761055759

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10S)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-9-ol

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.6040565026666667

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.31045939507265

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.688803396051544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.075601029783077

> <JCHEM_POLAR_SURFACE_AREA>
52.989999999999995

> <JCHEM_REFRACTIVITY>
69.66120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.0^{4,6}]dodecan-9-ol

> <JCHEM_VEBER_RULE>
0

$$$$