Molecule ID: 442896

IUPAC Name: (1S,2R)-5,7,8-trimethoxy-2,3-dimethyl-1-(2,4,5-trimethoxyphenyl)-1,2-dihydronaphthalene

Description: The molecule is a neolignan that consists of 1,2-dihydronaphthalene substituted by a 2,4,5-trimethoxyphenyl group at position 1 (the 1S,2R stereoisomer), methyl groups at positions 2 and 3, and methoxy groups at positions 5, 7 and 8 repectively. It has a role as an anti-inflammatory agent and a metabolite. It is a member of methoxybenzenes, a member of naphthalenes and a neolignan.

SMILES: COc1cc(OC)c([C@H]2c3c(c(OC)cc(OC)c3OC)C=C(C)[C@@H]2C)cc1OC

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

InChI: InChI=1S/C24H30O6/c1-13-9-15-18(26-4)12-21(29-7)24(30-8)23(15)22(14(13)2)16-10-19(27-5)20(28-6)11-17(16)25-3/h9-12,14,22H,1-8H3/t14-,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 55.4 Ų
- LogP: 4.5