2-(3,4-Dihydroxyphenyl)-5-Hydroxy-4-Oxo-4H-Chromen-7-Yl 2-O-(6-O-Acetyl-β-D-Glucopyranosyl)-β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C29H32O17
IUPAC Name 4-[7-[(2s,3r,4s,5s,6r)-3-[(2s,3r,4s,5s,6r)-6-(acetyloxymethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-5-oxido-4-oxo-3,6-dihydrochromene-3,6-diid-2-yl]benzene-3,5,6-triide-1,2-diolate
Molecular Mass 652.554 g·mol−1
Heat of Formation -2807.7 ± 16.7 kJ·mol−1
Dipole Moment 5.53 ± 1.08 D
Volume 704.51 Å 3
Surface Area 549.16 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy -1.18 ± eV
Point Group Symmetry C1
Synonyms
  • 4h-1-benzopyran-4-one, 7-((2-o-(6-o-acetyl-beta-d-glucopyranosyl)-beta-d-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-
  • [(2r,3s,4s,5r,6s)-6-[(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxy-oxan-2-yl]methyl ethanoate
  • [(2r,3s,4s,5r,6s)-6-[(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-chromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate
  • [(2r,3s,4s,5r,6s)-6-[(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
  • acetic acid [(2r,3s,4s,5r,6s)-6-[(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-keto-chromen-7-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester
  • acetic acid [(2r,3s,4s,5r,6s)-6-[[(2s,3r,4s,5s,6r)-2-[[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-chromenyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl]oxy]-3,4,5-trihydroxy-2-tetrahydropyranyl]methyl ester
  • linariifolioside
CAS Number(s)
  • 135546-08-6
InChIKey SDLRUUXTNVUGJL-DVFSQAIQSA-N
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