Molecule ID: 70697994

IUPAC Name: (5aR,6S,11aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-7,9-dimethoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydrobenzo[h][2,4]benzodioxepin-8-ol

Description: The molecule is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, an organic heterotricyclic compound, an oxacycle, a dimethoxybenzene and a member of phenols.

SMILES: COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@H]3COC(C)(C)OC[C@@H]32)cc(OC)c1O

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

InChI: InChI=1S/C25H32O8/c1-25(2)32-11-15-7-13-8-19(30-5)23(27)24(31-6)21(13)20(16(15)12-33-25)14-9-17(28-3)22(26)18(10-14)29-4/h8-10,15-16,20,26-27H,7,11-12H2,1-6H3/t15-,16-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 95.8 Ų
- LogP: 3.6