Molecule ID: 56960992

IUPAC Name: 3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid

Description: The molecule is a member of the class of 2-benzofurans that is 3-butyl-3-hydroxy-2-benzofuran-1(3H)-one substituted by a 3-carboxy-4,6-dihydroxy-2-pentylphenoxy group and a methoxy group at positions 4 and 6, respectively. It is a metabolite isolated from the Sumatran lichen, Stereocaulon halei. It has a role as a radical scavenger and a lichen metabolite. It is an aromatic ether, a member of phenols, a member of benzoic acids and a member of 2-benzofurans.

SMILES: CCCCCc1c(Oc2cc(OC)cc3c2C(=O)OC3(O)CCCC)c(O)cc(O)c1C(=O)O

SELFIES: [C][C][C][C][C][C][=C][Branch2][Ring1][=N][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Branch1][C][O][C][C][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]

InChI: InChI=1S/C25H30O9/c1-4-6-8-9-15-20(23(28)29)17(26)13-18(27)22(15)33-19-12-14(32-3)11-16-21(19)24(30)34-25(16,31)10-7-5-2/h11-13,26-27,31H,4-10H2,1-3H3,(H,28,29)

Molecular Properties:
- Polar Surface Area: 143.0 Ų
- LogP: 5.7