Methyl (2R,3S,4R)-2-(β-D-Glucopyranosyloxy)-4-{2-[(3,4,5-Trihydroxybenzoyl)Oxy]Ethyl}-3-Vinyl-3,4-Dihydro-2H-Pyran-5-Carboxylate

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Properties Simple | Detailed

Formula C24H30O14
IUPAC Name 2-[(2r,3s,4r)-5-(oxomethylene)-2-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-tetrahydropyran-6-id-4-yl]ethyl 3,4,5-trioxo-6-(oxomethylene)cyclohexene-1-carboxylate
Molecular Mass 542.487 g·mol−1
Heat of Formation -2335.8 ± 16.7 kJ·mol−1
Dipole Moment 5.77 ± 1.08 D
Volume 604.62 Å 3
Surface Area 504.36 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy 2.19 ± eV
Point Group Symmetry C1
Synonyms
  • (4r,5s,6r)-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4h-pyran-3-carboxylic acid methyl ester
  • (4r,5s,6r)-4-[2-[oxo-(3,4,5-trihydroxyphenyl)methoxy]ethyl]-6-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-5-vinyl-5,6-dihydro-4h-pyran-3-carboxylic acid methyl ester
  • 2h-pyran-5-carboxylic acid, 3-ethenyl-2-(beta-d-glucopyranosyloxy)-3,4-dihydro-4-(2-((3,4,5-trihydroxybenzoyl)oxy)ethyl)-, methyl ester, (2s-(2alpha,3beta,4beta))-
  • methyl (4r,5s,6r)-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-vinyl-5,6-dihydro-4h-pyran-3-carboxylate
  • methyl (4r,5s,6r)-5-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4h-pyran-3-carboxylate
  • methyl (4r,5s,6r)-5-ethenyl-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[2-(3,4,5-trihydroxyphenyl)carbonyloxyethyl]-5,6-dihydro-4h-pyran-3-carboxylate
CAS Number(s)
  • 131189-57-6
InChIKey SMTKSCGLXONVGL-ZEIULZLQSA-N
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