Mrv1652303192001283D          

  9  9  0  0  0  0            999 V2000
    1.4483    0.4304    0.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426    0.6318    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -0.6408    0.4371 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1912    0.6498   -1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -0.2917   -0.1326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3206   -1.6100   -0.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    1.1506   -2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -1.4171   -0.6344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    0.8580   -1.1910 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000284

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@@]1(O)[C@H](O)COC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O4/c1-5(8)3(6)2-9-4(5)7/h3,6,8H,2H2,1H3/t3-,5-/m1/s1

> <INCHI_KEY>
OHTGZAWPVDWARE-NQXXGFSBSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.115

> <EXACT_MASS>
132.042258738

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.699144016837439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-3,4-dihydroxy-3-methyloxolan-2-one

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.0518374160000001

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.772566814924513

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.572919327231176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6878977110596667

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
27.5671

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3,4-dihydroxy-3-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000284

> <GENERIC_NAME>
2-C-Methyl-aldotetronolactone

$$$$