Molecule ID: 177995

IUPAC Name: (3S)-7-hydroxy-3-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-3H-2-benzofuran-1-one

Description: The molecule is an isobenzofuranone that is 2-benzofuran-1(3H)-one substituted by a hydroxy group at position 7 and a (S)-hydroxy(4-hydroxyphenyl)methyl group at position 3. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a gamma-lactone, an isobenzofuranone, a member of phenols and a secondary alcohol.

SMILES: O=C1O[C@H]([C@@H](O)c2ccc(O)cc2)c2cccc(O)c21

SELFIES: [O][=C][O][C@H1][Branch1][S][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Ring2][Ring1][Ring1]

InChI: InChI=1S/C15H12O5/c16-9-6-4-8(5-7-9)13(18)14-10-2-1-3-11(17)12(10)15(19)20-14/h1-7,13-14,16-18H/t13-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 2.1