Molecule ID: 50901244

IUPAC Name: [(2S)-pentan-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 2-pentanol. Isolated from the leaves of Piper sanguineispicum, it has been shown to exhibit antileishmanial activity. It has a role as a plant metabolite and an antileishmanial agent. It derives from a pentan-2-ol.

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

SELFIES: [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/C14H18O4/c1-3-4-10(2)18-14(17)8-6-11-5-7-12(15)13(16)9-11/h5-10,15-16H,3-4H2,1-2H3/b8-6+/t10-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 3.2