ChemSpider 2D Image | 3-(1,3-Benzodioxol-5-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl beta-D-threo-hexopyranoside | C22H20O11

3-(1,3-Benzodioxol-5-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl β-D-threo-hexopyranoside

  • Molecular FormulaC22H20O11
  • Average mass460.388 Da
  • Monoisotopic mass460.100555 Da
  • ChemSpider ID24842792

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

3-(1,3-Benzodioxol-5-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl β-D-threo-hexopyranoside [ACD/IUPAC Name]
3-(1,3-Benzodioxol-5-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl-β-D-threo-hexopyranosid [German] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-7-(β-D-threo-hexopyranosyloxy)-5-hydroxy- [ACD/Index Name]
β-D-thréo-Hexopyranoside de 3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 784.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.7±3.0 kJ/mol
Flash Point: 277.1±26.4 °C
Index of Refraction: 1.711
Molar Refractivity: 108.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 44.88
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.41
Polar Surface Area: 164 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 88.5±3.0 dyne/cm
Molar Volume: 276.0±3.0 cm3

Click to predict properties on the Chemicalize site


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