ChemSpider 2D Image | Methyl 5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonate | C12H21NO9

Methyl 5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranosonate

  • Molecular FormulaC12H21NO9
  • Average mass323.296 Da
  • Monoisotopic mass323.121643 Da
  • ChemSpider ID21473515
  • defined stereocentres - 5 of 6 defined stereocentres


More details:






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

5-Acétamido-3,5-didésoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-thréo-hex-2-ulopyranosonate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-acetamido-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranosonate [ACD/IUPAC Name]
Methyl-5-acetamido-3,5-didesoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-β-L-threo-hex-2-ulopyranosonat [German] [ACD/IUPAC Name]
α-D-gluco-2-Nonulopyranosonic acid, 5-(acetylamino)-3,5-dideoxy-, methyl ester, (6ξ)- [ACD/Index Name]
50998-13-5 [RN]
N-Acetyl-D-neuraminic acid methyl ester 97%

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 693.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.2±6.0 kJ/mol
Flash Point: 373.4±31.5 °C
Index of Refraction: 1.576
Molar Refractivity: 70.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.47
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.25
ACD/LogD (pH 7.4): -1.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.24
Polar Surface Area: 166 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 77.3±5.0 dyne/cm
Molar Volume: 213.0±5.0 cm3

Click to predict properties on the Chemicalize site






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