ChemSpider 2D Image | Ethyl 3-{[(2S,4S,5R)-5-[(2Z)-6-ethoxy-6-oxo-2-hexen-1-yl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]methoxy}-4-[2-(1H-imidazol-1-yl)ethoxy]benzoate | C33H40N2O9

Ethyl 3-{[(2S,4S,5R)-5-[(2Z)-6-ethoxy-6-oxo-2-hexen-1-yl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]methoxy}-4-[2-(1H-imidazol-1-yl)ethoxy]benzoate

  • Molecular FormulaC33H40N2O9
  • Average mass608.679 Da
  • Monoisotopic mass608.273376 Da
  • ChemSpider ID8591708

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-{[(2S,4S,5R)-5-[(2Z)-6-Éthoxy-6-oxo-2-hexén-1-yl]-4-(2-hydroxyphényl)-1,3-dioxan-2-yl]méthoxy}-4-[2-(1H-imidazol-1-yl)éthoxy]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(2S,4S,5R)-5-[(2Z)-6-ethoxy-6-oxo-2-hexen-1-yl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]methoxy]-4-[2-(1H-imidazol-1-yl)ethoxy]-, ethyl ester [ACD/Index Name]
Ethyl 3-{[(2S,4S,5R)-5-[(2Z)-6-ethoxy-6-oxo-2-hexen-1-yl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]methoxy}-4-[2-(1H-imidazol-1-yl)ethoxy]benzoate [ACD/IUPAC Name]
Ethyl-3-{[(2S,4S,5R)-5-[(2Z)-6-ethoxy-6-oxo-2-hexen-1-yl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]methoxy}-4-[2-(1H-imidazol-1-yl)ethoxy]benzoat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 722.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 390.8±32.9 °C
Index of Refraction: 1.571
Molar Refractivity: 162.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 74.86
ACD/KOC (pH 5.5): 347.39
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 994.86
ACD/KOC (pH 7.4): 4616.95
Polar Surface Area: 128 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 493.2±7.0 cm3

Click to predict properties on the Chemicalize site


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