ChemSpider 2D Image | Methyl 9-{[3-O-(alpha-D-glucopyranosyl)-alpha-D-mannopyranosyl]oxy}nonanoate | C22H40O13

Methyl 9-{[3-O-(α-D-glucopyranosyl)-α-D-mannopyranosyl]oxy}nonanoate

  • Molecular FormulaC22H40O13
  • Average mass512.545 Da
  • Monoisotopic mass512.246887 Da
  • ChemSpider ID167204

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

9-{[3-O-(α-D-Glucopyranosyl)-α-D-mannopyranosyl]oxy}nonanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 9-{[3-O-(α-D-glucopyranosyl)-α-D-mannopyranosyl]oxy}nonanoate [ACD/IUPAC Name]
Methyl-9-{[3-O-(α-D-glucopyranosyl)-α-D-mannopyranosyl]oxy}nonanoat [German] [ACD/IUPAC Name]
Nonanoic acid, 9-[(3-O-α-D-glucopyranosyl-α-D-mannopyranosyl)oxy]-, methyl ester [ACD/Index Name]
154354-46-8 [RN]
8-Mcogm
METHYL 9-{[(2S,3S,4S,5R,6R)-3,5-DIHYDROXY-6-(HYDROXYMETHYL)-4-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXAN-2-YL]OXY}NONANOATE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 733.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 122.2±6.0 kJ/mol
Flash Point: 243.9±26.4 °C
Index of Refraction: 1.564
Molar Refractivity: 119.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -0.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.07
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.07
Polar Surface Area: 205 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 366.6±5.0 cm3

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