2-Oxo-4-(Trifluoromethyl)-2H-Chromen-7-Yl α-L-Idopyranosiduronic Acid

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Properties Simple | Detailed

Formula C16H13F3O9
IUPAC Name (2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 406.264 g·mol−1
Heat of Formation -2045.5 ± 16.7 kJ·mol−1
Dipole Moment 4.75 ± 1.08 D
Volume 397.31 Å 3
Surface Area 344.48 Å 2
HOMO Energy -9.77 ± 0.55 eV
LUMO Energy -1.76 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-keto-4-(trifluoromethyl)chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
  • (2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxy-oxane-2-carboxylic acid
  • (2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
  • (2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyoxane-2-carboxylic acid
  • (2r,3s,4s,5r,6s)-3,4,5-trihydroxy-6-[[2-oxo-4-(trifluoromethyl)-7-chromenyl]oxy]-2-tetrahydropyrancarboxylic acid
  • 4-tfmu
  • 4-trifluoromethylumbelliferyl iduronide
  • 4-trifluoromethylumbelliferyl-alpha-l-iduronide
CAS Number(s)
  • 128095-54-5
InChIKey MCDDIRXDQVYRLC-RLPMIEJPSA-N
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