Molecule ID: 57399052

IUPAC Name: [(3aS,5aS,8R,8aS,9S,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate

Description: The molecule is a sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, a methylidene group at position 3 and an acetoxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite and a plant metabolite. It is a sesquiterpene lactone, a gamma-lactone, an acetate ester, an organic heterotricyclic compound and a tertiary alcohol.

SMILES: C=C1C(=O)O[C@H]2C=C(C)[C@H]3CC[C@@](C)(O)[C@@H]3[C@@H](OC(C)=O)[C@H]12

SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C][=C][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Ring1][#Branch1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][Branch1][Ring1][P]

InChI: InChI=1S/C17H22O5/c1-8-7-12-13(9(2)16(19)22-12)15(21-10(3)18)14-11(8)5-6-17(14,4)20/h7,11-15,20H,2,5-6H2,1,3-4H3/t11-,12+,13-,14+,15+,17-/m1/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 1.2