Molecule ID: 167852

IUPAC Name: (3aR,5S,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione

Description: The molecule is a pseudoguaianolide that is decahydroazuleno[6,5-b]furan-2(3H)-one substituted by an oxo group at position 5, methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent, a plant metabolite and a metabolite. It is a pseudoguaianolide, a gamma-lactone, a cyclic ketone and an organic heterotricyclic compound.

SMILES: C=C1C(=O)O[C@@H]2C[C@H](C)[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][C][C][C@@H1][C][C][C][=Branch1][C][=O][C@@][Ring1][=Branch1][Branch1][C][C][C][C@H1][Ring1][P][Ring1][=N]

InChI: InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12+,15-/m0/s1

Molecular Properties:
- Polar Surface Area: 43.4 Ų
- LogP: 2.1