Molecule ID: 53297356

IUPAC Name: methyl (1R,4aR,7R,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate

Description: The molecule is a cyclopentapyran that is 7-deoxyloganin with a methyl and hydrogen replaced by hydroxy and hydroxymethyl groups at position 7. It has a role as a metabolite. It is a beta-D-glucoside, a cyclopentapyran, an enoate ester, a monosaccharide derivative, a methyl ester and a tertiary alcohol. It derives from a 7-deoxyloganin.

SMILES: COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H]1C=C[C@]2(O)CO

SELFIES: [C][O][C][=Branch1][C][=O][C][=C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][C@H1][Ring2][Ring1][C][C][=C][C@][Ring1][Branch1][Branch1][C][O][C][O]

InChI: InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9+,10-,11+,12-,13+,15+,16-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 175.0 Ų
- LogP: -2.8