ChemSpider 2D Image | 3-({5-[(2S,4S,5R)-5-[(2Z)-5-Carboxy-2-penten-1-yl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]pentyl}oxy)-4-[2-(1H-imidazol-1-yl)ethoxy]benzoic acid | C33H40N2O9

3-({5-[(2S,4S,5R)-5-[(2Z)-5-Carboxy-2-penten-1-yl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]pentyl}oxy)-4-[2-(1H-imidazol-1-yl)ethoxy]benzoic acid

  • Molecular FormulaC33H40N2O9
  • Average mass608.679 Da
  • Monoisotopic mass608.273376 Da
  • ChemSpider ID8614101

  • 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-({5-[(2S,4S,5R)-5-[(2Z)-5-Carboxy-2-penten-1-yl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]pentyl}oxy)-4-[2-(1H-imidazol-1-yl)ethoxy]benzoesäure [German] [ACD/IUPAC Name]
3-({5-[(2S,4S,5R)-5-[(2Z)-5-Carboxy-2-penten-1-yl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]pentyl}oxy)-4-[2-(1H-imidazol-1-yl)ethoxy]benzoic acid [ACD/IUPAC Name]
Acide 3-({5-[(2S,4S,5R)-5-[(2Z)-5-carboxy-2-pentén-1-yl]-4-(2-hydroxyphényl)-1,3-dioxan-2-yl]pentyl}oxy)-4-[2-(1H-imidazol-1-yl)éthoxy]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[5-[(2S,4S,5R)-5-[(2Z)-5-carboxy-2-penten-1-yl]-4-(2-hydroxyphenyl)-1,3-dioxan-2-yl]pentyl]oxy]-4-[2-(1H-imidazol-1-yl)ethoxy]- [ACD/Index Name]
3-{5-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-enyl)-4-(2-hydroxy-phenyl)-[1,3]dioxan-2-yl]-pentyloxy}-4-(2-imidazol-1-yl-ethoxy)-benzoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 798.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.8±3.0 kJ/mol
Flash Point: 436.8±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 161.3±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 2
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 6.81
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 150 Å2
Polarizability: 63.9±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 476.6±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement