(1R,4Ar,7R,7As)-1-(β-D-Glucopyranosyloxy)-7-Methyl-1,4A,5,6,7,7A-Hexahydrocyclopenta[C]Pyran-4-Carboxylic Acid

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Properties Simple | Detailed

Formula C16H24O9
IUPAC Name (1r,4ar,7r,7as)-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
Molecular Mass 360.356 g·mol−1
Heat of Formation -1668.1 ± 16.7 kJ·mol−1
Dipole Moment 5.75 ± 1.08 D
Volume 408.65 Å 3
Surface Area 339.97 Å 2
HOMO Energy -9.72 ± 0.55 eV
LUMO Energy -0.05 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,4ar,7r,7as)-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylic acid
  • (1r,4ar,7r,7as)-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylic acid
  • (1r,4ar,7r,7as)-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylic acid
  • (1r,4ar,7r,7as)-7-methyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[d]pyran-4-carboxylic acid
  • 1,5,9-epi-deoxyloganic acid
  • cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-d-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, (1s-(1alpha,4aalpha,7alpha,7aalpha))-
InChIKey DSXFHNSGLYXPNG-KSHGEEOTSA-N
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