Molecule ID: 11482553

IUPAC Name: [(4S)-4-hydroxy-2-oxopentyl] 2,4-dihydroxy-6-methylbenzoate

Description: The molecule is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (4S)-1,4-dihydroxypentan-2-one. Isolated from Chaetomium globosum, it exhibits cytotoxic activity towards cancer cell lines. It has a role as a metabolite, a Chaetomium metabolite and an antineoplastic agent. It is a benzoate ester and a member of resorcinols. It derives from an o-orsellinic acid.

SMILES: Cc1cc(O)cc(O)c1C(=O)OCC(=O)C[C@H](C)O

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

InChI: InChI=1S/C13H16O6/c1-7-3-9(15)5-11(17)12(7)13(18)19-6-10(16)4-8(2)14/h3,5,8,14-15,17H,4,6H2,1-2H3/t8-/m0/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 1.4