ChemSpider 2D Image | [(1R,3R,4R,6S)-1-(beta-D-Glucopyranosyloxy)-4-hydroxy-4,6-dimethyl-8-oxo-7-oxatricyclo[4.3.0.0~3,9~]non-9-yl]methyl benzoate | C24H30O11

[(1R,3R,4R,6S)-1-(β-D-Glucopyranosyloxy)-4-hydroxy-4,6-dimethyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl]methyl benzoate

  • Molecular FormulaC24H30O11
  • Average mass494.488 Da
  • Monoisotopic mass494.178802 Da
  • ChemSpider ID28425610
  • defined stereocentres - 9 of 10 defined stereocentres


More details:






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

[(1R,3R,4R,6S)-1-(β-D-Glucopyranosyloxy)-4-hydroxy-4,6-dimethyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl]methyl benzoate [ACD/IUPAC Name]
[(1R,3R,4R,6S)-1-(β-D-Glucopyranosyloxy)-4-hydroxy-4,6-dimethyl-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-4,6-dimethyl-, (1R,3R,4R,6S)- [ACD/Index Name]
Benzoate de [(1R,3R,4R,6S)-1-(β-D-glucopyranosyloxy)-4-hydroxy-4,6-diméthyl-8-oxo-7-oxatricyclo[4.3.0.03,9]non-9-yl]méthyle [French] [ACD/IUPAC Name]
39011-90-0 [RN]
albiflorin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 714.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.6±3.0 kJ/mol
Flash Point: 243.2±26.4 °C
Index of Refraction: 1.654
Molar Refractivity: 116.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.73
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.73
Polar Surface Area: 172 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 81.3±5.0 dyne/cm
Molar Volume: 318.6±5.0 cm3

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