Mrv1652307301919582D          

 16 17  0  0  0  0            999 V2000
    3.7621    3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7002    2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392   -0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933    2.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    0.9909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8537    0.1659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6383    1.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6383   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -0.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    1.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537   -0.6591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  1  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
  9 15  1  6  0  0  0
 10 16  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB013483

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CCCC[C@]1([H])C(=O)O[C@@H]2CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h9-11H,2-8H2,1H3/t9-,10+,11-/m1/s1

> <INCHI_KEY>
TZRMFZSOOVBPPN-OUAUKWLOSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.87482417046339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aR,7aS)-3-butyl-octahydro-2-benzofuran-1-one

> <JCHEM_LOGP>
3.3111565873333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.085187220167842

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.89880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aR,7aS)-3-butyl-hexahydro-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013483

> <GENERIC_NAME>
(3R,3aR,7aS)-3-Butylhexahydro-1(3H)-isobenzofuranone

$$$$