5-Hydroxy-2-(4-Hydroxyphenyl)-7-Methoxy-4-Oxo-4H-Chromen-3-Yl 6-O-Acetyl-β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C24H25O12+
IUPAC Name [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate
Molecular Mass 505.448 g·mol−1
Heat of Formation -1899.7 ± 16.7 kJ·mol−1
Dipole Moment 4.83 ± 1.08 D
Volume 549.48 Å 3
Surface Area 418.77 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy -0.96 ± eV
Point Group Symmetry C1
Synonyms
  • 4h-1-benzopyran-4-one, 3-((6-o-acetyl-beta-d-glucopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-
  • [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-3-yl]oxy-oxan-2-yl]methyl ethanoate
  • [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-chromen-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate
  • [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate
  • acetic acid [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-keto-7-methoxy-chromen-3-yl]oxy-tetrahydropyran-2-yl]methyl ester
  • acetic acid [(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-3-chromenyl]oxy]-2-tetrahydropyranyl]methyl ester
CAS Number(s)
  • 123442-25-1
InChIKey DDGCBCUITQFEFG-ZTHZTRLZSA-N
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