5-Methyl-2-Oxo-2H-Chromen-4-Yl 6-O-β-D-Allopyranosyl-β-D-Allopyranoside

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Properties Simple | Detailed

Formula C22H28O13
IUPAC Name 5-methyl-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-2-one
Molecular Mass 500.450 g·mol−1
Heat of Formation -2231.8 ± 16.7 kJ·mol−1
Dipole Moment 7.82 ± 1.08 D
Volume 546.35 Å 3
Surface Area 427.59 Å 2
HOMO Energy -9.60 ± 0.55 eV
LUMO Energy 1.95 ± eV
Point Group Symmetry C1
Synonyms
  • 2h-1-benzopyran-2-one, 4-((6-o-beta-d-glucopyranosyl-beta-d-glucopyranosyl)oxy)-5-methyl-
  • 5-mcgb
  • 5-methyl-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chromen-2-one
  • 5-methyl-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
  • 5-methyl-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-2-one
  • 5-methyl-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-coumarin
  • 5-methyl-4-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]-2-chromenone
  • 5-methylcoumarin-4-gentiobioside
CAS Number(s)
  • 109974-32-5
InChIKey LGVTTZBZMYKZOR-NYKIBTIESA-N
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