Molecule ID: 53344597

IUPAC Name: 5-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-3-methoxybenzene-1,2-diol

Description: The molecule is a lignan that is 2,3-dimethylbutane substituted by a 4-hydroxy-3-methoxyphenyl group a position 4 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of catechols and a member of guaiacols.

SMILES: COc1cc(C[C@H](C)[C@H](C)Cc2cc(O)c(O)c(OC)c2)ccc1O

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

InChI: InChI=1S/C20H26O5/c1-12(7-14-5-6-16(21)18(10-14)24-3)13(2)8-15-9-17(22)20(23)19(11-15)25-4/h5-6,9-13,21-23H,7-8H2,1-4H3/t12-,13+/m0/s1

Molecular Properties:
- Polar Surface Area: 79.2 Ų
- LogP: 4.6