ChemSpider 2D Image | Dimethyl (6R)-3,5-dideoxy-5-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]amino}-6-[(1R,2R)-1,2,3-trihydroxypropyl]-alpha-L-threo-hex-2-ulopyranosidonate | C20H27NO11

Dimethyl (6R)-3,5-dideoxy-5-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]amino}-6-[(1R,2R)-1,2,3-trihydroxypropyl]-α-L-threo-hex-2-ulopyranosidonate

  • Molecular FormulaC20H27NO11
  • Average mass457.428 Da
  • Monoisotopic mass457.158417 Da
  • ChemSpider ID58988936

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(6R)-3,5-Didésoxy-5-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]amino}-6-[(1R,2R)-1,2,3-trihydroxypropyl]-α-L-thréo-hex-2-ulopyranosidonate de diméthyle [French] [ACD/IUPAC Name]
D-glycero-β-D-galacto-2-Nonulopyranosidonic acid, methyl 3,5-dideoxy-5-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]amino]-, methyl ester [ACD/Index Name]
Dimethyl (6R)-3,5-dideoxy-5-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]amino}-6-[(1R,2R)-1,2,3-trihydroxypropyl]-α-L-threo-hex-2-ulopyranosidonate [ACD/IUPAC Name]
Dimethyl-(6R)-3,5-didesoxy-5-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]amino}-6-[(1R,2R)-1,2,3-trihydroxypropyl]-α-L-threo-hex-2-ulopyranosidonat [German] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 847.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.1±3.0 kJ/mol
Flash Point: 466.6±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 107.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.40
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.25
Polar Surface Area: 195 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 83.7±5.0 dyne/cm
Molar Volume: 299.9±5.0 cm3

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