Molecule ID: 11101102

IUPAC Name: 5-[[(3S,4S)-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]methyl]-1,3-benzodioxole

Description: The molecule is a lignan that consists of tetrahydrofuran substituted by a 5-methyl-1,3-benzodioxole group at position 3 and a 3,4,5-trimethoxybenzyl group at position 4 (the 3S,4S stereoisomer). It has a role as an antineoplastic agent and a metabolite. It is a member of benzodioxoles, a cyclic acetal, a lignan and a member of methoxybenzenes.

SMILES: COc1cc(C[C@@H]2COC[C@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC

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

InChI: InChI=1S/C22H26O6/c1-23-20-9-15(10-21(24-2)22(20)25-3)7-17-12-26-11-16(17)6-14-4-5-18-19(8-14)28-13-27-18/h4-5,8-10,16-17H,6-7,11-13H2,1-3H3/t16-,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 55.4 Ų
- LogP: 4.0