Mrv1533007131513442D          

 15 16  0  0  1  0            999 V2000
    0.3019    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6073    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6715   -1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434    0.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -1.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2425    0.2188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4579    1.2987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2425   -1.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -0.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1224   -0.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  6  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  1  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 14  9  1  0  0  0  0
 11 14  1  1  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB006340

> <DATABASE_NAME>
foodb

> <SMILES>
[H]C12C[C@@]1(CC[C@@]2(C)OC(C)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-8(2)12-6-5-11(4,10(12)7-12)14-9(3)13/h8,10H,5-7H2,1-4H3/t10?,11-,12+/m1/s1

> <INCHI_KEY>
MYCFGFMJUUNKBN-SAIIYOCFSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.770421594607498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,5S)-2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hexan-2-yl acetate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.3331591129999993

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.011399967254936

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.70590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S)-5-isopropyl-2-methylbicyclo[3.1.0]hexan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB006340

> <GENERIC_NAME>
cis-Sabinene hydrate acetate

$$$$