Molecule ID: 476859

IUPAC Name: 4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol

Description: The molecule is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 3,4-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan and a member of guaiacols.

SMILES: COc1cc(C[C@H](C)[C@H](C)Cc2ccc(OC)c(OC)c2)ccc1O

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

InChI: InChI=1S/C21H28O4/c1-14(10-16-6-8-18(22)20(12-16)24-4)15(2)11-17-7-9-19(23-3)21(13-17)25-5/h6-9,12-15,22H,10-11H2,1-5H3/t14-,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 47.9 Ų
- LogP: 5.3