ChemSpider 2D Image | (1S,2S,3S,4R,5S)-5-(4-Chloro-3-{4-[(~2~H_5_)ethyloxy]benzyl}phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name) | C22H20D5ClO7

(1S,2S,3S,4R,5S)-5-(4-Chloro-3-{4-[(2H5)ethyloxy]benzyl}phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name)

  • Molecular FormulaC22H20D5ClO7
  • Average mass441.914 Da
  • Monoisotopic mass441.160278 Da
  • ChemSpider ID107450399

  • defined stereocentres - 5 of 5 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(1S,2S,3S,4R,5S)-5-(4-Chlor-3-{4-[(2H5)ethyloxy]benzyl}phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-2,3,4-triol (non-preferred name) [German] [ACD/IUPAC Name]
(1S,2S,3S,4R,5S)-5-(4-Chloro-3-{4-[(2H5)ethyloxy]benzyl}phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name) [ACD/IUPAC Name]
(1S,2S,3S,4R,5S)-5-(4-Chloro-3-{4-[(2H5)éthyloxy]benzyl}phényl)-1-(hydroxyméthyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name) [French] [ACD/IUPAC Name]
1298086-22-2 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 630.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 335.1±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 109.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 590.54
ACD/KOC (pH 5.5): 3351.67
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 590.53
ACD/KOC (pH 7.4): 3351.66
Polar Surface Area: 109 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 300.1±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement