Molecule ID: 53262823

IUPAC Name: methyl 2,5-dihydroxy-4-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]benzoate

Description: The molecule is a benzoate ester that is methyl 2,5-dihydroxybenzoate substituted by a prop-2-en-1-yl group at position 4 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl substituent at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is a member of hydroquinones, a benzoate ester and an aromatic ether.

SMILES: C=C[C@@H](c1ccc(OC)c(O)c1)c1cc(O)c(C(=O)OC)cc1O

SELFIES: [C][=C][C@@H1][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][O][O]

InChI: InChI=1S/C18H18O6/c1-4-11(10-5-6-17(23-2)16(21)7-10)12-8-15(20)13(9-14(12)19)18(22)24-3/h4-9,11,19-21H,1H2,2-3H3/t11-/m0/s1

Molecular Properties:
- Polar Surface Area: 96.2 Ų
- LogP: 3.8