ChemSpider 2D Image | (1S,2S,3S,4R,5S)-5-{4-Chloro-3-[(R)-(4-ethoxyphenyl)(hydroxy)methyl]phenyl}-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name) | C22H25ClO8

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

  • Molecular FormulaC22H25ClO8
  • Average mass452.882 Da
  • Monoisotopic mass452.123810 Da
  • ChemSpider ID128442345

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2S,3S,4R,5S)-5-{4-Chlor-3-[(R)-(4-ethoxyphenyl)(hydroxy)methyl]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-[(R)-(4-ethoxyphenyl)(hydroxy)methyl]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-[(R)-(4-éthoxyphényl)(hydroxy)méthyl]phényl}-1-(hydroxyméthyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name) [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4525781/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 673.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 361.2±31.5 °C
Index of Refraction: 1.668
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.52
ACD/KOC (pH 5.5): 909.82
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.52
ACD/KOC (pH 7.4): 909.82
Polar Surface Area: 129 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 74.9±3.0 dyne/cm
Molar Volume: 298.4±3.0 cm3

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