4-(3-{[6-O-(6-Deoxy-α-L-Mannopyranosyl)-Beta-D-Glucopyranosyl]Oxy}-5,7-Dihydroxy-4-Oxo-4H-Chromen-2-Yl)-1,2-Phenylene Diacetate

Molecule SVG Image

Properties Simple | Detailed

Formula C31H34O18
IUPAC Name [2-acetyloxy-5-[5,7-dihydroxy-4-oxo-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-yl]phenyl] acetate
Molecular Mass 694.591 g·mol−1
Heat of Formation -3083.1 ± 16.7 kJ·mol−1
Dipole Moment 5.95 ± 1.08 D
Volume 740.66 Å 3
Surface Area 535.3 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy -1.33 ± eV
Point Group Symmetry C1
Synonyms
  • 4h-1-benzopyran-4-one, 2-(3,4-bis(acetyloxy)phenyl)-3-((6-o-(6-deoxy-alpha-l-mannopyranosyl)-beta-d-glucopyranosyl)oxy)-5,7-dihydroxy-
  • [2-acetoxy-5-[5,7-dihydroxy-4-oxo-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-2-yl]phenyl] acetate
  • [2-acetyloxy-5-[5,7-dihydroxy-4-oxo-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chromen-2-yl]phenyl] ethanoate
  • acetic acid [2-acetoxy-5-[5,7-dihydroxy-4-keto-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-2-yl]phenyl] ester
  • acetic acid [2-acetoxy-5-[5,7-dihydroxy-4-oxo-3-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxymethyl]-2-tetrahydropyranyl]oxy]-2-chromenyl]phenyl] ester
  • rutacil
CAS Number(s)
  • 132151-81-6
InChIKey UMNLDZWTFUCCBQ-NDPVGZFXSA-N
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