Molecule ID: 119205

IUPAC Name: (3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

Description: The molecule is a lignan that is gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer). It has a role as a phytoestrogen, a plant metabolite, an angiogenesis inhibitor and an anti-asthmatic agent. It is a polyphenol, a lignan and a gamma-lactone.

SMILES: COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring1][N][C][C@H1][C][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][#Branch1][O]

InChI: InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 85.2 Ų
- LogP: 3.3