ChEBI
  Mrv0541 02241222362D          

  9  9  0  0  1  0            999 V2000
    6.1027   -2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7654   -2.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -2.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818   -3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -3.7143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6333   -2.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788   -4.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533   -4.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042   -3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  2  0  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5  7  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0002719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)COC(=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-6(2)3-9-5(8)4(6)7/h4,7H,3H2,1-2H3/t4-/m0/s1

> <INCHI_KEY>
SERHXTVXHNVDKA-BYPYZUCNSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.76929755050946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-hydroxy-4,4-dimethyloxolan-2-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.17736652133333358

> <ALOGPS_LOGS>
0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.228233531237361

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0111706534367775

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
30.516

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pantolactone

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0002719

> <GENERIC_NAME>
(R)-(-)-Pantolactone

$$$$