Molecule ID: 331736

IUPAC Name: (1R,5S,6R)-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

Description: The molecule is a cyclic ketone that is (-)-phyllostine in which the carbonyl group which is furthest from the hydroxymethyl substituent has been formally reduced to give the corresponding secondary alcohol with S configuration. A metabolite of the patulin pathway in Penicillium urticae. It has a role as a Penicillium metabolite. It is an epoxide, a primary allylic alcohol, a secondary allylic alcohol, an enone and a cyclic ketone.

SMILES: O=C1C(CO)=C[C@H](O)[C@H]2O[C@@H]12

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

InChI: InChI=1S/C7H8O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,4,6-9H,2H2/t4-,6+,7-/m0/s1

Molecular Properties:
- Polar Surface Area: 70.1 Ų
- LogP: -1.1