Mrv0541 02241218472D          

  9  9  0  0  0  0            999 V2000
   -0.7603   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    1.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB003360

> <DATABASE_NAME>
foodb

> <SMILES>
CC1OC(=O)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3

> <INCHI_KEY>
UNYNVICDCJHOPO-UHFFFAOYSA-N

> <FORMULA>
C6H8O3

> <MOLECULAR_WEIGHT>
128.1259

> <EXACT_MASS>
128.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.348203095543226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-4,5-dimethyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.6778942036666665

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.255657026428107

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.276714669633304

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0517646399019753

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
31.915599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sotolon

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB003360

> <GENERIC_NAME>
3-Hydroxy-4,5-dimethyl-2(5H)-furanone

$$$$