Molecule ID: 168678

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

Description: The molecule is an epoxide resulting from epoxidation of the 5-6 double bond of 2-(hydroxymethyl)-1,4-benzoquinone (the 5S,6R enantiomer). It has a role as a Penicillium metabolite. It is an epoxide, a cyclic ketone and a primary allylic alcohol.

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

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

InChI: InChI=1S/C7H6O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,6-8H,2H2/t6-,7+/m1/s1

Molecular Properties:
- Polar Surface Area: 66.9 Ų
- LogP: -0.7