Molecule ID: 70698038

IUPAC Name: 4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoic acid

Description: The molecule is an aromatic ether in which the oxygen atom is connected to a guaiacylglyceryl and a vanillyl group. It has been isolated from the stems of Sinocalamus affinis. It is a triol, an aromatic ether, a member of benzoic acids and a member of guaiacols. It derives from a (+)-(7S,8S)-guaiacylglycerol and a vanillic acid.

SMILES: COc1cc([C@H](O)[C@H](CO)Oc2ccc(C(=O)O)cc2OC)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring1][N][C@H1][Branch1][C][O][C@H1][Branch1][Ring1][C][O][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][O][C][=C][C][=C][Ring2][Ring1][#Branch1][O]

InChI: InChI=1S/C18H20O8/c1-24-14-7-10(3-5-12(14)20)17(21)16(9-19)26-13-6-4-11(18(22)23)8-15(13)25-2/h3-8,16-17,19-21H,9H2,1-2H3,(H,22,23)/t16-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 126.0 Ų
- LogP: 1.2