Molecule ID: 56673143

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

Description: The molecule is a fatty acid ester that is egonol-2'''-methyl butanoate in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis and Styrax obassia. It has a role as a plant metabolite. It is a member of benzodioxoles, a fatty acid ester and a member of 1-benzofurans. It derives from an egonol-2'''-methyl butanoate. It derives from a hydride of a 1-benzofuran.

SMILES: CC[C@H](C)C(=O)OCCCc1ccc2oc(-c3ccc4c(c3)OCO4)cc2c1

SELFIES: [C][C][C@H1][Branch1][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/C23H24O5/c1-3-15(2)23(24)25-10-4-5-16-6-8-19-18(11-16)13-21(28-19)17-7-9-20-22(12-17)27-14-26-20/h6-9,11-13,15H,3-5,10,14H2,1-2H3/t15-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.9 Ų
- LogP: 5.7