Molecule ID: 56600472

IUPAC Name: 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl (9Z,12Z)-octadeca-9,12-dienoate

Description: The molecule is a fatty acid ester that is egonol-9(Z),12(Z)linoleate in which the methoxy group at position 7 is replaced by a hydrogen. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles and a polyunsaturated fatty ester. It derives from a linoleic acid and an egonol-9(Z),12(Z)linoleate. It derives from a hydride of a 1-benzofuran.

SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1

SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Ring1][=C][=C][Ring2][Ring1][C]

InChI: InChI=1S/C36H46O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36(37)38-24-17-18-29-20-22-32-31(25-29)27-34(41-32)30-21-23-33-35(26-30)40-28-39-33/h6-7,9-10,20-23,25-27H,2-5,8,11-19,24,28H2,1H3/b7-6-,10-9-

Molecular Properties:
- Polar Surface Area: 57.9 Ų
- LogP: 11.1