Molecule ID: 56683117

IUPAC Name: 3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propyl 2-methylpropanoate

Description: The molecule is a fatty acid ester obtained by the formal condensation of egonol with isobutyric acid. It has been isolated from the fruits of Styrax agrestis. It has a role as a metabolite and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a fatty acid ester. It derives from an isobutyric acid and an egonol. It derives from a hydride of a 1-benzofuran.

SMILES: COc1cc(CCCOC(=O)C(C)C)cc2cc(-c3ccc4c(c3)OCO4)oc12

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

InChI: InChI=1S/C23H24O6/c1-14(2)23(24)26-8-4-5-15-9-17-12-19(29-22(17)21(10-15)25-3)16-6-7-18-20(11-16)28-13-27-18/h6-7,9-12,14H,4-5,8,13H2,1-3H3

Molecular Properties:
- Polar Surface Area: 67.1 Ų
- LogP: 5.3