Methyl (1S,4As,7As)-1-{[6-O-(β-D-Glucopyranosyl)-β-D-Glucopyranosyl]Oxy}-7-(Hydroxymethyl)-1,4A,5,7A-Tetrahydrocyclopenta[C]Pyran-4-Carboxylate

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Properties Simple | Detailed

Formula C23H34O15
IUPAC Name methyl (1s,4as,7as)-7-(hydroxymethyl)-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Molecular Mass 550.507 g·mol−1
Heat of Formation -2622.1 ± 16.7 kJ·mol−1
Dipole Moment 2.93 ± 1.08 D
Volume 612.26 Å 3
Surface Area 495.77 Å 2
HOMO Energy -9.59 ± 0.55 eV
LUMO Energy -0.16 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4as,7as)-7-(hydroxymethyl)-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester
  • (1s,4as,7as)-7-methylol-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylic acid methyl ester
  • cyclopenta(c)pyran-4-carboxylic acid, 1-((6-o-beta-d-glucopyranosyl-beta-d-glucopyranosyl)oxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, methyl ester, (1r-(1alpha,4aalpha,7aalpha))-
  • gbgb
  • genipin 1-beta-gentiobioside
  • genipin 1-gentiobioside
  • methyl (1s,4as,7as)-7-(hydroxymethyl)-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[d]pyran-4-carboxylate
CAS Number(s)
  • 29307-60-6
InChIKey FYZYXYLPBWLLGI-AUOPOVQUSA-N
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