ChemSpider 2D Image | Ethyl 3-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}octanoate | C22H40O13

Ethyl 3-{[6-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}octanoate

  • Molecular FormulaC22H40O13
  • Average mass512.545 Da
  • Monoisotopic mass512.246887 Da
  • ChemSpider ID113371229

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

3-{[6-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}octanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-{[6-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}octanoate [ACD/IUPAC Name]
Ethyl-3-{[6-O-(β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}octanoat [German] [ACD/IUPAC Name]
Octanoic acid, 3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-, ethyl ester [ACD/Index Name]
3-O-(β-D-glucopyranosyl-(1->6)-β-D-glucopyranosyl) ethyl 3-hydroxyoctanoate
missing

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

Density: 1.4±0.1 g/cm3
Boiling Point: 732.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.1±6.0 kJ/mol
Flash Point: 243.5±26.4 °C
Index of Refraction: 1.562
Molar Refractivity: 119.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 0.63
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.06
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.06
Polar Surface Area: 205 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 367.2±5.0 cm3

Click to predict properties on the Chemicalize site


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