Molecule ID: 53359708

IUPAC Name: 4-[[(3R,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-methyloxolan-3-yl]methyl]-2,6-dimethoxyphenol

Description: The molecule is a lignan that is 3-methyloxolane substituted by a 4-hydroxy-3-methoxyphenyl group at position 5 and a (4-hydroxy-3,5-dimethoxyphenyl)methyl group at position 3. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene and a member of phenols.

SMILES: COc1cc([C@@H]2OC[C@H](Cc3cc(OC)c(O)c(OC)c3)[C@H]2C)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring1][S][C@@H1][O][C][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][C@H1][Ring1][P][C][=C][C][=C][Ring2][Ring1][Branch2][O]

InChI: InChI=1S/C21H26O6/c1-12-15(7-13-8-18(25-3)20(23)19(9-13)26-4)11-27-21(12)14-5-6-16(22)17(10-14)24-2/h5-6,8-10,12,15,21-23H,7,11H2,1-4H3/t12-,15+,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 77.4 Ų
- LogP: 3.6