ChemSpider 2D Image | (1S)-1,5-Anhydro-1-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol | C22H21O11

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

  • Molecular FormulaC22H21O11
  • Average mass461.396 Da
  • Monoisotopic mass461.108948 Da
  • ChemSpider ID26331159

  • 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-[5-hydroxy-2-(4-hydroxy-3-méthoxyphényl)-4-oxo-7-oxydo-4H-chromén-6-yl]-D-glucitol [French] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxido-4-oxo-4H-chromen-6-yl]-D-glucitol [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-1-C-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-1-benzopyran-6-yl]-, ion(1-), (1S)- [ACD/Index Name]
Isoscoparin
isoscoparin-7-olate

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

Density:
Boiling Point: 818.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.7±3.0 kJ/mol
Flash Point: 287.0±27.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 43.43
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 189 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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