Molecule ID: 345501

IUPAC Name: (5R,5aR,8aR)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

Description: The molecule is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 3,4,5-trimethoxyphenyl group. It has a role as a plant metabolite, an antineoplastic agent and an apoptosis inducer. It is a lignan, a furonaphthodioxole, a gamma-lactone and a member of methoxybenzenes.

SMILES: COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC

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

InChI: InChI=1S/C22H22O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,13,19-20H,4,9-10H2,1-3H3/t13-,19+,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 72.4 Ų
- LogP: 3.1