Mrv0541 02231218502D          

  8  8  0  0  1  0            999 V2000
   10.6802   -7.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9369   -7.9280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7619   -7.9261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0151   -7.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991   -6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3466   -6.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4535   -8.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484   -8.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  6  0  0  0
  4  6  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000940

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O4/c5-2-1-8-4(7)3(2)6/h2-3,5-6H,1H2/t2-,3+/m0/s1

> <INCHI_KEY>
SGMJBNSHAZVGMC-STHAYSLISA-N

> <FORMULA>
C4H6O4

> <MOLECULAR_WEIGHT>
118.088

> <EXACT_MASS>
118.02660868

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
9.870077369784436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S)-3,4-dihydroxyoxolan-2-one

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-1.484603302

> <ALOGPS_LOGS>
1.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.000796211703818

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.66159827209987

> <JCHEM_PKA_STRONGEST_BASIC>
-3.608833819644188

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
22.8538

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-3,4-dihydroxyoxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000940

> <GENERIC_NAME>
Threonolactone

> <SYNONYMS>
3,4-bis[(trimethylsilyl)oxy]dihydro-cis-2(3H)-furanone; Bis-TMS-Threono-1,4-lactone; cis-dihydro-3,4-bis[(trimethylsilyl)oxy]-2(3H)-Furanone; di-TMS-Threono-1,4-lactone

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