ChemSpider 2D Image | 1-O-{[(3aR,12bR)-5-Chloro-1,3,3a,12b-tetrahydro-2H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-2-yl]carbonyl}-beta-D-glucopyranuronic acid | C23H22ClNO9

1-O-{[(3aR,12bR)-5-Chloro-1,3,3a,12b-tetrahydro-2H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-2-yl]carbonyl}-β-D-glucopyranuronic acid

  • Molecular FormulaC23H22ClNO9
  • Average mass491.875 Da
  • Monoisotopic mass491.098297 Da
  • ChemSpider ID107443070

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1-O-{[(3aR,12bR)-5-Chlor-1,3,3a,12b-tetrahydro-2H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-2-yl]carbonyl}-β-D-glucopyranuronsäure [German] [ACD/IUPAC Name]
1-O-{[(3aR,12bR)-5-Chloro-1,3,3a,12b-tetrahydro-2H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrol-2-yl]carbonyl}-β-D-glucopyranuronic acid [ACD/IUPAC Name]
Acide 1-O-{[(3aR,12bR)-5-chloro-1,3,3a,12b-tétrahydro-2H-dibenzo[2,3:6,7]oxépino[4,5-c]pyrrol-2-yl]carbonyl}-β-D-glucopyranuronique [French] [ACD/IUPAC Name]
β-D-Glucopyranuronic acid, 1-O-[[(3aR,12bR)-5-chloro-1,3,3a,12b-tetrahydro-2H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-2-yl]carbonyl]- [ACD/Index Name]
128923-28-4 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 691.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 371.8±31.5 °C
Index of Refraction: 1.719
Molar Refractivity: 116.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 4.09
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 92.5±5.0 dyne/cm
Molar Volume: 295.0±5.0 cm3

Click to predict properties on the Chemicalize site


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