Molecule ID: 54671715

IUPAC Name: [(3aS,5R,5aS,8aS,9aR)-8a-methyl-1-methylidene-2,8-dioxo-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-5-yl]methyl acetate

Description: The molecule is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and an acetate ester.

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

SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][C][C][C][=Branch1][C][=O][C@@][Ring1][=Branch1][Branch1][C][C][C][C@H1][Ring2][Ring1][Branch1][Ring1][P]

InChI: InChI=1S/C17H22O5/c1-9-12-7-17(3)13(4-5-15(17)19)11(8-21-10(2)18)6-14(12)22-16(9)20/h11-14H,1,4-8H2,2-3H3/t11-,12+,13-,14-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.7 Ų
- LogP: 1.7