Molecule ID: 42604343

IUPAC Name: (4R)-4-[(4-hydroxy-2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one

Description: The molecule is a sesquiterpene lactone that is butan-4-olide substituted by geminal methyl groups at position 5 and a 4-hydroxy-2,6-dimethylbenzyl group at position 4. Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a butan-4-olide, a member of phenols and a sesquiterpene lactone.

SMILES: Cc1cc(O)cc(C)c1C[C@@H]1CC(=O)OC1(C)C

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

InChI: InChI=1S/C15H20O3/c1-9-5-12(16)6-10(2)13(9)7-11-8-14(17)18-15(11,3)4/h5-6,11,16H,7-8H2,1-4H3/t11-/m1/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 3.0