Mrv0541 02241217072D
12 13 0 0 0 0 999 V2000
1.5668 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7418 0.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 0.8243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5668 -1.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9897 -1.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1646 -1.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4946 -0.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 -0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -0.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1547 -0.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4946 1.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 12 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014928
> <DATABASE_NAME>
foodb
> <SMILES>
CC1CCC2=C(C)C(=O)OC2C1
> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h6,9H,3-5H2,1-2H3
> <INCHI_KEY>
VUVQBYIJRDUVHT-UHFFFAOYSA-N
> <FORMULA>
C10H14O2
> <MOLECULAR_WEIGHT>
166.217
> <EXACT_MASS>
166.099379692
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.454261380943557
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,6-dimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
> <ALOGPS_LOGP>
2.26
> <JCHEM_LOGP>
2.382486628
> <ALOGPS_LOGS>
-1.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.3174497753173
> <JCHEM_PKA_STRONGEST_BASIC>
-6.88372860506763
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
46.176700000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB014928
> <GENERIC_NAME>
Mintlactone
$$$$