Molecule ID: 25201008

IUPAC Name: (4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohexen-1-olate

Description: The molecule is conjugate base of 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. It is a conjugate base of a 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one.

SMILES: O=C1C([O-])=CC[C@@H](CO)[C@@H]1O

SELFIES: [O][=C][C][Branch1][C][O-1][=C][C][C@@H1][Branch1][Ring1][C][O][C@@H1][Ring1][=Branch2][O]

InChI: InChI=1S/C7H10O4/c8-3-4-1-2-5(9)7(11)6(4)10/h2,4,6,8-10H,1,3H2/p-1/t4-,6-/m0/s1

Molecular Properties:
- Polar Surface Area: 80.6 Ų
- LogP: 0.6