Molecule ID: 442430

IUPAC Name: (4aS,7S,7aS)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one

Description: The molecule is a cyclopentapyran that is (4aS,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aS,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It exhibits potent repellant activity against house dust mites and mosquitoes. It has a role as an insect repellent, a plant metabolite, an antibacterial agent and an antifungal agent. It is an iridoid monoterpenoid and a cyclopentapyran.

SMILES: CC1=COC(=O)[C@@H]2[C@@H]1CC[C@@H]2C

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

InChI: InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9-/m0/s1

Molecular Properties:
- Polar Surface Area: 26.3 Ų
- LogP: 1.9