Molecule ID: 50899861

IUPAC Name: [(2S)-nonan-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Description: The molecule is an alkyl caffeate ester obtained by the formal condensation of trans-caffeic acid with nonan-2-ol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has a role as an antileishmanial agent and a plant metabolite. It derives from a 2-nonanol.

SMILES: CCCCCCC[C@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1

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

InChI: InChI=1S/C18H26O4/c1-3-4-5-6-7-8-14(2)22-18(21)12-10-15-9-11-16(19)17(20)13-15/h9-14,19-20H,3-8H2,1-2H3/b12-10+/t14-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 5.3