Molecule ID: 177140

IUPAC Name: (3aR,5S,5aS,6S,8aS,9aR)-6-hydroxy-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 a hydroxy group a position 7, 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 a metabolite, a plant metabolite and an anti-inflammatory agent. It is a pseudoguaianolide, a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound and a secondary alcohol.

SMILES: C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@@H](O)CC(=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@@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@][Ring1][#Branch1][Branch1][C][C][C][C@H1][Ring2][Ring1][C][Ring1][=C]

InChI: InChI=1S/C15H20O4/c1-7-4-11-9(8(2)14(18)19-11)6-15(3)12(17)5-10(16)13(7)15/h7,9-11,13,16H,2,4-6H2,1,3H3/t7-,9+,10-,11+,13+,15+/m0/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 1.4