Molecule ID: 72724

IUPAC Name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one

Description: The molecule is a sesquiterpene lactone that is 3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2-one bearing two methyl substituents at positions 5 and 8a as well as a methylidene substituent at position 3. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a sesquiterpene lactone, a naphthofuran and an olefinic compound.

SMILES: C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12

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

InChI: InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 26.3 Ų
- LogP: 3.7