Mrv1572004251620512D          

 14 15  0  0  1  0            999 V2000
    3.6130    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    1.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.5632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9807    1.0488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0668    0.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    2.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -1.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  6  0  0  0
 10  6  1  1  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM023703

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12C[C@@]([H])(C=C(C)C1)[C@](C)(CO)O2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-7-3-8-5-9(4-7)12-10(8,2)6-11/h3,8-9,11H,4-6H2,1-2H3/t8-,9-,10+/m1/s1

> <INCHI_KEY>
OMWUOSNAHMXNQJ-BBBLOLIVSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,5S,7R)-3,7-dimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl]methanol

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.9023725863333332

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.356313716542719

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0803483803842138

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.165

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,5S,7R)-3,7-dimethyl-6-oxabicyclo[3.2.1]oct-2-en-7-yl]methanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+)-Bottrospicatol

> <CAS>
84453-40-7

$$$$