ChemSpider 2D Image | Methyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxo-2-propanyl)oxy]propanoate | C16H19NO8

Methyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxo-2-propanyl)oxy]propanoate

  • Molecular FormulaC16H19NO8
  • Average mass353.324 Da
  • Monoisotopic mass353.111053 Da
  • ChemSpider ID35013940

  • defined stereocentres - 1 of 4 defined stereocentres

More details:

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

3-[(S)-Cyano(phényl)méthoxy]-2-hydroxy-3-[(3-hydroxy-1-méthoxy-1-oxo-2-propanyl)oxy]propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxo-2-propanyl)oxy]propanoate [ACD/IUPAC Name]
Methyl-3-[(S)-cyan(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxo-2-propanyl)oxy]propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-[(S)-cyanophenylmethoxy]-2-hydroxy-3-[1-(hydroxymethyl)-2-methoxy-2-oxoethoxy]-, methyl ester [ACD/Index Name]
methyl 3-[(S)-cyano(phenyl)methoxy]-2-hydroxy-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)oxy]propanoate
Sambucus nigra Degraded cyanogenic glycosides
Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 287.9±30.1 °C
Index of Refraction: 1.539
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.58
ACD/KOC (pH 5.5): 421.29
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.58
ACD/KOC (pH 7.4): 421.25
Polar Surface Area: 135 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 264.3±3.0 cm3

Click to predict properties on the Chemicalize site


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