Molecule ID: 11436623

IUPAC Name: [(E)-2-oxopent-3-enyl] 2,4-dihydroxy-6-methylbenzoate

Description: The molecule is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (3E)-1-hydroxypent-3-en-2-one. Isolated from Chaetomium globosum, it exhibits cytotoxic activity towards cancer cell lines. It has a role as 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: C/C=C/C(=O)COC(=O)c1c(C)cc(O)cc1O

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

InChI: InChI=1S/C13H14O5/c1-3-4-9(14)7-18-13(17)12-8(2)5-10(15)6-11(12)16/h3-6,15-16H,7H2,1-2H3/b4-3+

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 2.6