Molecule ID: 56598865

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

Description: The molecule is a fatty acid ester obtained by the formal condensation of (S)-2-methylbutyric acid with egonol. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles, a fatty acid ester and an aromatic ether. It derives from a (S)-2-methylbutyric acid and an egonol. It derives from a hydride of a 1-benzofuran.

SMILES: CC[C@H](C)C(=O)OCCCc1cc(OC)c2oc(-c3ccc4c(c3)OCO4)cc2c1

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

InChI: InChI=1S/C24H26O6/c1-4-15(2)24(25)27-9-5-6-16-10-18-13-20(30-23(18)22(11-16)26-3)17-7-8-19-21(12-17)29-14-28-19/h7-8,10-13,15H,4-6,9,14H2,1-3H3/t15-/m0/s1

Molecular Properties:
- Polar Surface Area: 67.1 Ų
- LogP: 5.7