ChemSpider 2D Image | 6-[3-(beta-D-Glucopyranosyloxy)butyl]-5,5-dimethyl-3-oxo-1-cyclohexene-1-carboxylic acid | C19H30O9

6-[3-(β-D-Glucopyranosyloxy)butyl]-5,5-dimethyl-3-oxo-1-cyclohexene-1-carboxylic acid

  • Molecular FormulaC19H30O9
  • Average mass402.436 Da
  • Monoisotopic mass402.188995 Da
  • ChemSpider ID29814655
  • defined stereocentres - 5 of 7 defined stereocentres


More details:






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

1-Cyclohexene-1-carboxylic acid, 6-[3-(β-D-glucopyranosyloxy)butyl]-5,5-dimethyl-3-oxo- [ACD/Index Name]
6-[3-(β-D-Glucopyranosyloxy)butyl]-5,5-dimethyl-3-oxo-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-[3-(β-D-Glucopyranosyloxy)butyl]-5,5-dimethyl-3-oxo-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
Acide 6-[3-(β-D-glucopyranosyloxy)butyl]-5,5-diméthyl-3-oxo-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 609.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.9±6.0 kJ/mol
Flash Point: 211.9±25.0 °C
Index of Refraction: 1.572
Molar Refractivity: 96.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.77
ACD/LogD (pH 5.5): -2.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 294.3±5.0 cm3

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