Molecule ID: 14038398

IUPAC Name: (3aR,5R,6R,7aR)-6-ethenyl-6-methyl-3-methylidene-5-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one

Description: The molecule is a sesquiterpene lactone that is hexahydro-1-benzofuran-2(3H)-one substituted by a methyl group at position 6, methylene group at position 3, isopropenyl group at position 5 and a vinyl group at position 6. Isolated from Inula helenium and Rudbeckia laciniata, it exhibits antiproliferative activity. It has a role as a metabolite and an antineoplastic agent.

SMILES: C=C[C@@]1(C)C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]1C(=C)C

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

InChI: InChI=1S/C15H20O2/c1-6-15(5)8-13-11(7-12(15)9(2)3)10(4)14(16)17-13/h6,11-13H,1-2,4,7-8H2,3,5H3/t11-,12-,13-,15+/m1/s1

Molecular Properties:
- Polar Surface Area: 26.3 Ų
- LogP: 4.1