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

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Properties Simple | Detailed

Formula C17H26O10
IUPAC Name methyl (1r,4ar,5s,7s,7as)-5-hydroxy-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-carboxylate
Molecular Mass 390.382 g·mol−1
Heat of Formation -1829.3 ± 16.7 kJ·mol−1
Dipole Moment 3.95 ± 1.08 D
Volume 439.97 Å 3
Surface Area 365.6 Å 2
HOMO Energy -9.75 ± 0.55 eV
LUMO Energy -0.23 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,4ar,5s,7s,7as)-5-hydroxy-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 methyl ester
  • (1r,4ar,5s,7s,7as)-5-hydroxy-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 methyl ester
  • cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-d-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-, methyl ester, (1s-(1alpha,4aalpha,5alpha,7beta,7aalpha))-
  • methyl (1r,4ar,5s,7s,7as)-5-hydroxy-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-carboxylate
  • methyl (1r,4ar,5s,7s,7as)-5-hydroxy-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-carboxylate
  • penstemonoside
CAS Number(s)
  • 81203-56-7
InChIKey MTMCJGRBRGDLOQ-QUYPTVEMSA-N
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