Mrv1652309272007322D          

 14 15  0  0  0  0            999 V2000
   -3.3929  -14.8934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6830  -15.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9695  -14.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1831  -15.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019  -14.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910  -13.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172  -14.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027  -15.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752  -15.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040  -13.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614  -13.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643  -14.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018  -14.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6870  -13.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  1  0  0  0
  3  9  1  1  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
  6 12  2  0  0  0  0
 12  3  1  0  0  0  0
 13  1  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004536

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11+/m0/s1

> <INCHI_KEY>
XEVQXKKKAVVSMW-WRWORJQWSA-N

> <FORMULA>
C11H16O3

> <MOLECULAR_WEIGHT>
196.2429

> <EXACT_MASS>
196.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.69944776537595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.1080473940000004

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.127833489157034

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7428856318427135

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
52.558800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004536

> <GENERIC_NAME>
Loliolide

$$$$