ChemSpider 2D Image | BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE | C16H24N2O12

BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE

  • Molecular FormulaC16H24N2O12
  • Average mass436.368 Da
  • Monoisotopic mass436.132935 Da
  • ChemSpider ID26330352

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

BIS-1,2-{[(Z)-2-CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBAMOYL}-ETHANE
(2r,5r)-2-methyl-5-[({2-[({[(2s,5s)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)amino]ethyl}carbamoyl)oxy]-1,3-dioxane-2-carboxylic acid
(2s,5s)-2-methyl-5-[({2-[({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)amino]ethyl}carbamoyl)oxy]-1,3-dioxane-2-carboxylic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 708.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 112.9±6.0 kJ/mol
Flash Point: 382.2±32.9 °C
Index of Refraction: 1.554
Molar Refractivity: 93.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.15
ACD/LogD (pH 5.5): -5.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 188 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 67.4±5.0 dyne/cm
Molar Volume: 290.9±5.0 cm3

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