Molecule ID: 49831950

IUPAC Name: [(3S)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-yl] acetate

Description: The molecule is a diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.

SMILES: CC(=O)O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1

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

InChI: InChI=1S/C21H26O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h6-7,9-11,13-14,19,23-25H,2-5,8,12H2,1H3/t19-/m0/s1

Molecular Properties:
- Polar Surface Area: 87.0 Ų
- LogP: 4.6