Molecule ID: 92122

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

Description: The molecule is an organic heterotetracyclic compound that is alpha-peltatin in which the phenolic hydroxy group of the 4-hydroxy-3,5-dimethoxyphenyl substitutent had been converted into the corresponding methyl ether. It has a role as an antineoplastic agent and a plant metabolite. It is a furonaphthodioxole, a lignan, a member of phenols, a gamma-lactone and an organic heterotetracyclic compound. It derives from an alpha-peltatin.

SMILES: COc1cc([C@@H]2c3cc4c(c(O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC

SELFIES: [C][O][C][=C][C][Branch2][Ring2][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][=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/C22H22O8/c1-25-14-5-10(6-15(26-2)20(14)27-3)17-12-7-16-21(30-9-29-16)19(23)13(12)4-11-8-28-22(24)18(11)17/h5-7,11,17-18,23H,4,8-9H2,1-3H3/t11-,17+,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 92.7 Ų
- LogP: 2.9