(+)-Nootkatone-13,14-diol
  Mrv2104 06072104272D          

 18 19  0  0  0  0            999 V2000
   -2.8580    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509   -0.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -0.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 10  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  2 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000930

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1CC(=O)C=C2CCC(CC12C)C(C)(O)CO

> <INCHI_IDENTIFIER>
InChI=1/C15H24O3/c1-10-6-13(17)7-11-4-5-12(8-14(10,11)2)15(3,18)9-16/h7,10,12,16,18H,4-6,8-9H2,1-3H3

> <INCHI_KEY>
DJPISZPEZJGKKI-UHFFFAOYNA-N

> <FORMULA>
C15H24O3

> <MOLECULAR_WEIGHT>
252.354

> <EXACT_MASS>
252.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4031646097645593e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
28.623969338500594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(1,2-dihydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.6074117019999996

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.379930411036394

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.871581391276777

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0715532782015496

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
71.5958

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1,2-dihydroxypropan-2-yl)-4,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$