ChemSpider 2D Image | 1-O-(6-{[6-(Benzyloxy)-5,5-dimethyl-6-oxohexyl]oxy}-2,2-dimethylhexanoyl)-beta-D-glucopyranuronic acid | C29H44O11

1-O-(6-{[6-(Benzyloxy)-5,5-dimethyl-6-oxohexyl]oxy}-2,2-dimethylhexanoyl)-β-D-glucopyranuronic acid

  • Molecular FormulaC29H44O11
  • Average mass568.653 Da
  • Monoisotopic mass568.288391 Da
  • ChemSpider ID9961075

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

1-O-(6-{[6-(Benzyloxy)-5,5-dimethyl-6-oxohexyl]oxy}-2,2-dimethylhexanoyl)-β-D-glucopyranuronic acid [ACD/IUPAC Name]
1-O-(6-{[6-(Benzyloxy)-5,5-dimethyl-6-oxohexyl]oxy}-2,2-dimethylhexanoyl)-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
Acide 1-O-(6-{[6-(benzyloxy)-5,5-diméthyl-6-oxohexyl]oxy}-2,2-diméthylhexanoyl)-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
β-D-Glucopyranuronic acid, 1-O-[6-[[5,5-dimethyl-6-oxo-6-(phenylmethoxy)hexyl]oxy]-2,2-dimethyl-1-oxohexyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 686.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 214.4±25.0 °C
Index of Refraction: 1.551
Molar Refractivity: 144.6±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.18
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 169 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 453.4±5.0 cm3

Click to predict properties on the Chemicalize site


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