3-(4-Hydroxyphenyl)-4-Oxo-4H-Chromen-7-Yl 6-O-(Carboxyacetyl)-β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C21H8O12
IUPAC Name carbon dioxide; 1-[(7s)-9-(2-hydroxyethynyl)-8-oxo-2'-(oxomethylene)spiro[6h-[1,3]dioxolo[4,5-g]chromene-7,1'-cyclopropane]-2-yl]pent-4-ene-1,2,3,5-tetrone
Molecular Mass 452.281 g·mol−1
Heat of Formation -1869.1 ± 16.7 kJ·mol−1
Dipole Moment 3.88 ± 1.08 D
Volume 549.27 Å 3
Surface Area 439.37 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy -0.83 ± eV
Point Group Symmetry C1
Synonyms
  • 3-keto-3-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-keto-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]propionic acid
  • 3-oxo-3-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-oxan-2-yl]methoxy]propanoic acid
  • 3-oxo-3-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]propanoic acid
  • 3-oxo-3-[[(2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-7-chromenyl]oxy]-2-tetrahydropyranyl]methoxy]propanoic acid
  • malonyldaidzin
InChIKey MTXMHWSVSZKYBT-ASDZUOGYSA-N
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