Molecule ID: 53359578

IUPAC Name: [(2S,3R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutyl] acetate

Description: The molecule is a lignan that is 2,3-dimethylbutyl acetate substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-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, a dimethoxybenzene, a member of phenols and an acetate ester.

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

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

InChI: InChI=1S/C23H30O7/c1-14(8-17-11-21(28-4)23(26)22(12-17)29-5)18(13-30-15(2)24)9-16-6-7-19(25)20(10-16)27-3/h6-7,10-12,14,18,25-26H,8-9,13H2,1-5H3/t14-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 94.4 Ų
- LogP: 4.3