Mrv1652303192001303D          

 16 16  0  0  0  0            999 V2000
   -0.0776    2.4253   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732   -0.8710   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226   -1.9927   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348   -1.1899    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254   -0.0157    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7602   -0.2798    0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7715    0.9660   -1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585   -0.2878    0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    0.9581   -1.0521 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2071   -0.6296    0.6537 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8472    0.9602   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -0.7660    0.3974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5334    0.3134    0.2919 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934    0.3082    1.5151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5879    1.9004   -0.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809    1.2911    1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
 10  2  1  6  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB000319

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@@H](O)\C=C\[C@@]1(O)[C@H](C)CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-6,9-10,14,16H,7-8H2,1-4H3/b6-5+/t9-,10-,13-/m1/s1

> <INCHI_KEY>
IHDJYDVWNNFPHR-CHESLIBASA-N

> <FORMULA>
C13H22O3

> <MOLECULAR_WEIGHT>
226.316

> <EXACT_MASS>
226.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.29776474164354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
1.3868796400000007

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.327770369330086

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.773766186292981

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6678995147267166

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
64.17750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R)-4-hydroxy-4-[(1E,3R)-3-hydroxybut-1-en-1-yl]-3,3,5-trimethylcyclohexan-1-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000319

> <GENERIC_NAME>
dihydrovomifoliol

$$$$