Molecule ID: 6431022

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

Description: The molecule is a cyclopentapyran that is (4aR,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 4aR,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It has a role as a plant metabolite. It is a cyclopentapyran and an iridoid monoterpenoid.

SMILES: CC1=COC(=O)[C@H]2[C@@H](C)CC[C@@H]12

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

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