ChemSpider 2D Image | 2,3,4,6-Tetra-O-acetyl-1-S-({2-[(2,4-dichlorophenyl)amino]-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl}carbonothioyl)-1-thio-beta-D-glucopyranose | C29H33Cl2NO10S2

2,3,4,6-Tetra-O-acetyl-1-S-({2-[(2,4-dichlorophenyl)amino]-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl}carbonothioyl)-1-thio-β-D-glucopyranose

  • Molecular FormulaC29H33Cl2NO10S2
  • Average mass690.609 Da
  • Monoisotopic mass689.092285 Da
  • ChemSpider ID24742219

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2,3,4,6-Tetra-O-acetyl-1-S-({2-[(2,4-dichlorophenyl)amino]-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl}carbonothioyl)-1-thio-β-D-glucopyranose [ACD/IUPAC Name]
2,3,4,6-Tétra-O-acétyl-1-S-({2-[(2,4-dichlorophényl)amino]-4,4-diméthyl-6-oxo-1-cyclohexén-1-yl}carbonothioyl)-1-thio-β-D-glucopyranose [French] [ACD/IUPAC Name]
2,3,4,6-Tetra-O-acetyl-1-S-({2-[(2,4-dichlorphenyl)amino]-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl}carbonothioyl)-1-thio-β-D-glucopyranose [German] [ACD/IUPAC Name]
β-D-Glucopyranose, 1-S-[[2-[(2,4-dichlorophenyl)amino]-4,4-dimethyl-6-oxo-1-cyclohexen-1-yl]thioxomethyl]-1-thio-, 2,3,4,6-tetraacetate [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 702.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 378.4±35.7 °C
Index of Refraction: 1.601
Molar Refractivity: 166.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 6.97
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27518.68
ACD/KOC (pH 5.5): 52416.80
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27518.68
ACD/KOC (pH 7.4): 52416.80
Polar Surface Area: 201 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 485.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement