ChemSpider 2D Image | (1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol | C21H19O11

(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol

  • Molecular FormulaC21H19O11
  • Average mass447.370 Da
  • Monoisotopic mass447.093292 Da
  • ChemSpider ID26331125

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphényl)-5-hydroxy-4-oxo-7-oxydo-4H-chromén-6-yl]-D-glucitol [French] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-6-yl]-, ion(1-), (1S)- [ACD/Index Name]
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
6C-hexosyl luteolin
Homoorientin
Isoorientin [Wiki]
isoorientin 7-olate
isoorientin anion
More...
  • Miscellaneous

    • Chemical Class:

      A flavonoid oxoanion that is the conjugate base of isoorientin, arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. ChEBI CHEBI:58333

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 856.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.5±3.0 kJ/mol
Flash Point: 303.2±27.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 39.60
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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