Molecule ID: 25203533

IUPAC Name: (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

Description: The molecule is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by hydroxy and methyl groups respectively; the aglycone of 7-deoxyloganic acid. It has a role as a plant metabolite. It is an iridoid monoterpenoid, a cyclopentapyran and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a 7-deoxyloganetate.

SMILES: C[C@H]1CC[C@@H]2C(C(=O)O)=CO[C@@H](O)[C@@H]21

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

InChI: InChI=1S/C10H14O4/c1-5-2-3-6-7(9(11)12)4-14-10(13)8(5)6/h4-6,8,10,13H,2-3H2,1H3,(H,11,12)/t5-,6+,8+,10+/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 1.2