5-Methyl-2-Oxo-2H-Chromen-4-Yl 4-O-β-D-Glucopyranosyl-β-D-Glucopyranoside

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Properties Simple | Detailed

Formula C22H28O13
IUPAC Name 4-[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-methyl-chromen-2-one
Molecular Mass 500.450 g·mol−1
Heat of Formation -2210.6 ± 16.7 kJ·mol−1
Dipole Moment 3.90 ± 1.08 D
Volume 547.75 Å 3
Surface Area 445.81 Å 2
HOMO Energy -9.60 ± 0.55 eV
LUMO Energy 1.92 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-5-methyl-chromen-2-one
  • 4-[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-methylchromen-2-one
  • 4-[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-methyl-chromen-2-one
  • 4-[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-methylol-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-methyl-coumarin
  • 4-[[(2s,3r,4r,5s,6r)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-5-methyl-2-chromenone
  • 5-mccb
CAS Number(s)
  • 109974-31-4
InChIKey HKXDQRBBOHHCKP-KGGQWWQZSA-N
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