Molecule ID: 72204238

IUPAC Name: (2S,4Z)-2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylic acid

Description: The molecule is a member of the class of dioxolanes that is 1,3-dioxolane substituted by a carboxy, benzyl and benzylidene groups at positions 2, 2 and 4, respectively. It is a phytotoxic metabolite of the grape black rot fungus Guignardia bidwellii. It has a role as a fungal metabolite. It is a monocarboxylic acid, a dioxolane and a member of benzenes. It is a conjugate acid of a phenguignardate.

SMILES: O=C1O[C@@](Cc2ccccc2)(C(=O)O)O/C1=C\c1ccccc1

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

InChI: InChI=1S/C18H14O5/c19-16-15(11-13-7-3-1-4-8-13)22-18(23-16,17(20)21)12-14-9-5-2-6-10-14/h1-11H,12H2,(H,20,21)/b15-11-/t18-/m0/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 3.7