Mrv1652305271900202D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01601

> <DATABASE_NAME>
YMDB

> <SMILES>
CC1=C(O)C(=O)C=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3

> <INCHI_KEY>
XPCTZQVDEJYUGT-UHFFFAOYSA-N

> <FORMULA>
C6H6O3

> <MOLECULAR_WEIGHT>
126.11

> <EXACT_MASS>
126.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.598794026301196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-methyl-4H-pyran-4-one

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
0.5464279193333332

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.450466964941128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5946257495349796

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
33.722

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
talmon

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01601

> <GENERIC_NAME>
3-Hydroxy-2-methyl-4-pyrone

> <SYNONYMS>
2-hydroxy-3-methyl-4H-pyran-4-one (maltol); 2-Methyl pyromeconic acid; 2-methyl-3-hydroxy-4-pyranone (maltol); 2-Methyl-3-hydroxy-4-pyrone; 2-Methyl-3-hydroxypyrone; 2-Methyl-3-oxy-&laquo; 3-Hydroxy-2-methyl-&laquo; 3-Hydroxy-2-methyl-1,4-pyrone; 3-Hydroxy-2-methyl-4-pyranone; 3-Hydroxy-2-methyl-4-pyrone; 3-Hydroxy-2-methyl-4-pyrone(maltol); 3-Hydroxy-2-methyl-4H-pyran-4-one; 3-Hydroxy-2-methyl-4H-pyran-4-one (maltol); 3-hydroxy-2-methylpyran-4-one; 3-Hydroxy-2-methylpyrone; 3-Hydroxy-2-pyran-4-one (maltol); 4H-Pyran-4-one, 3-hydroxy-2-methyl-; 5-Hydroxy-6-methyl-4H-pyran-4-one (maltol); carbone; Larixic acid; Larixinic acid; Maltol; Palatone; Talmon; Veltol; Vetol

$$$$