Molecule ID: 90657650

IUPAC Name: (4S,6R)-2,4,5,6-tetrahydroxycyclohexane-1,3-dione

Description: The molecule is a beta-diketone obtained by formal oxidation of the 2 and 4 hydroxy groups of scyllo-inositol to the corresponding ketones. It has a role as a bacterial metabolite and a marine metabolite. It is a tetrahydroxycyclohexanone and a beta-diketone. It derives from a scyllo-inositol.

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

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

InChI: InChI=1S/C6H8O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-3,6-9,12H/t1?,2-,3+,6?

Molecular Properties:
- Polar Surface Area: 115.0 Ų
- LogP: -2.7