Mrv0541 02241209042D          

  9  9  0  0  0  0            999 V2000
    0.0000   -1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    0.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    0.5356    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  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023510

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(O)C(O)COC1=O

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

> <INCHI_KEY>
OHTGZAWPVDWARE-UHFFFAOYSA-N

> <FORMULA>
C5H8O4

> <MOLECULAR_WEIGHT>
132.1146

> <EXACT_MASS>
132.042258744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.642388579837018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
27.567100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-3-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-C-Methyl-1,4-erythrono-D-lactone

> <CAS>
18465-71-9

> <SYNONYMS>
(2xi,3xi)-4,5-Dihydro-3,4-dihydroxy-3-methyl-2(3H)-furanone; 2-C-Methyl-D-erythrono-1,4-lactone

$$$$