Molecule ID: 442139

IUPAC Name: (3R,3aS,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione

Description: The molecule is a sesquiterpene lactone that is (3R,3aS,9aS,9bS)-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying three additional methyl substituents at positions 3, 6 and 9. It has a role as a plant metabolite and a nitric oxide synthase activator. It is an azulenofuran and a sesquiterpene lactone.

SMILES: CC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12

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

InChI: InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13+,14+/m1/s1

Molecular Properties:
- Polar Surface Area: 43.4 Ų
- LogP: 1.6