Mrv1652305271900222D          

  9  9  0  0  1  0            999 V2000
   13.2746   -4.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8621   -3.9423    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1475   -4.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4331   -3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4331   -3.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1475   -2.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1475   -1.8798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8621   -3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6871   -3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023804

> <DATABASE_NAME>
foodb

> <SMILES>
C[C@]1(O)CCOC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m0/s1

> <INCHI_KEY>
JYVXNLLUYHCIIH-LURJTMIESA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.752369788944371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-hydroxy-4-methyloxan-2-one

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
-0.4289084339999999

> <ALOGPS_LOGS>
0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.714889435349804

> <JCHEM_PKA_STRONGEST_BASIC>
-2.923507360977996

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
31.0192

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-hydroxy-4-methyloxan-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023804

> <GENERIC_NAME>
Mevalonolactone

$$$$