Mrv0541 02241212132D          

 12 13  0  0  0  0            999 V2000
   -3.3295    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5670    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545    0.2284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5670    2.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    0.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9170    0.9429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8009    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2436   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492   -0.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016   -0.4436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  1  0  0  0
  2  5  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  1  0  0  0
 12  9  1  0  0  0  0
 12 10  1  1  0  0  0
 10 11  1  0  0  0  0
  4 12  1  6  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001411

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=C[C@@H]2C[C@@H](C1)O[C@@]2(C)CO

> <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-XVBQNVSMSA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.2328

> <EXACT_MASS>
168.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.92839572307627

> <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

> <FOODB_ID>
FDB001411

> <GENERIC_NAME>
(+)-Bottrospicatol

$$$$