Molecule ID: 44237572

IUPAC Name: 3-[2-(1,3-benzodioxol-5-yl)-1-benzofuran-5-yl]propyl acetate

Description: The molecule is an acetate ester of 7-demethoxylegonol that has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is an acetate ester, a member of benzodioxoles and a member of 1-benzofurans. It derives from an egonol acetate. It derives from a hydride of a 1-benzofuran.

SMILES: CC(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1

SELFIES: [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/C20H18O5/c1-13(21)22-8-2-3-14-4-6-17-16(9-14)11-19(25-17)15-5-7-18-20(10-15)24-12-23-18/h4-7,9-11H,2-3,8,12H2,1H3

Molecular Properties:
- Polar Surface Area: 57.9 Ų
- LogP: 4.3