Mrv0541 02241210462D          

  9  9  0  0  0  0            999 V2000
    0.3296   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3296    1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.4121    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006077

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC(=O)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-5-3-4-7(8)9-6(5)2/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
HAXARIVGMMVELD-UHFFFAOYSA-N

> <FORMULA>
C7H12O2

> <MOLECULAR_WEIGHT>
128.169

> <EXACT_MASS>
128.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.015395921520573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-dimethyloxan-2-one

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.3756678216666662

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.041604200183082

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
33.7995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dimethyloxan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-HYDROXY-4-METHYLHEXANOIC ACID DELTA-LACTONE

> <CAS>
10413-18-0

> <SYNONYMS>
(5R*,6S*)-Tetrahydro-5,6-dimethyl-2H-pyran-2-one; 4,5-Dimethyl-delta-valerolactone

$$$$