ChemSpider 2D Image | (1S,2S,3S,4R,5S)-5-[4-Chloro-3-(4-hydroxybenzyl)phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name) | C20H21ClO7

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

  • Molecular FormulaC20H21ClO7
  • Average mass408.829 Da
  • Monoisotopic mass408.097595 Da
  • ChemSpider ID58994476

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2S,3S,4R,5S)-5-[4-Chlor-3-(4-hydroxybenzyl)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-hydroxybenzyl)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-hydroxybenzyl)phényl]-1-(hydroxyméthyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 650.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 347.2±31.5 °C
Index of Refraction: 1.705
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 137.00
ACD/KOC (pH 5.5): 1177.77
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 136.77
ACD/KOC (pH 7.4): 1175.85
Polar Surface Area: 120 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 83.9±3.0 dyne/cm
Molar Volume: 258.1±3.0 cm3

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