ChemSpider 2D Image | [(1R,4R)-1-(beta-D-Glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0~3,9~]non-9-yl]methyl benzoate | C23H28O11

[(1R,4R)-1-(β-D-Glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl]methyl benzoate

  • Molecular FormulaC23H28O11
  • Average mass480.462 Da
  • Monoisotopic mass480.163147 Da
  • ChemSpider ID24534068

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

[(1R,4R)-1-(β-D-Glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl]methyl benzoate [ACD/IUPAC Name]
[(1R,4R)-1-(β-D-Glucopyranosyloxy)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl]methyl-benzoat [German] [ACD/IUPAC Name]
7-Oxatricyclo[4.3.0.03,9]nonan-8-one, 9-[(benzoyloxy)methyl]-1-(β-D-glucopyranosyloxy)-4-hydroxy-6-methyl-, (1R,4R)- [ACD/Index Name]
Benzoate de [(1R,4R)-1-(β-D-glucopyranosyloxy)-4-hydroxy-6-méthyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl]méthyle [French] [ACD/IUPAC Name]
39011-90-0 [RN]
9-((Benzoyloxy)methyl)-1-(β-D-glucopyranosyloxy)-4-hydroxy-6-methyl-7-oxatricyclononan-8-one
albiflorin
Alibiflorin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 722.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 248.9±26.4 °C
Index of Refraction: 1.662
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.09
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.09
Polar Surface Area: 172 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 84.7±5.0 dyne/cm
Molar Volume: 302.7±5.0 cm3

Click to predict properties on the Chemicalize site


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