ChemSpider 2D Image | BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE | C18H26N2O12

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

  • Molecular FormulaC18H26N2O12
  • Average mass462.405 Da
  • Monoisotopic mass462.148560 Da
  • ChemSpider ID26330353

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,4-Piperazinedicarboxylic acid, cis-2-carboxy-2-methyl-1,3-dioxan-5-yl trans-2-carboxy-2-methyl-1,3-dioxan-5-yl ester [ACD/Index Name]
BIS-1,2-{[(Z)-2CARBOXY-2-METHYL-1,3-DIOXANE]-5-YLOXYCARBONYL}-PIPERAZINE
(2r,5r)-2-methyl-5-[4-({[(2s,5s)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)piperazine-1-carbonyloxy]-1,3-dioxane-2-carboxylic acid
(2s,5s)-2-methyl-5-{[4-({[(2r,5r)-2-carboxy-2-methyl-1,3-dioxan-5-yl]oxy}carbonyl)piperazin-1-yl]carbonyloxy}-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: 662.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 106.3±6.0 kJ/mol
Flash Point: 354.4±31.5 °C
Index of Refraction: 1.583
Molar Refractivity: 101.0±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.49
ACD/LogD (pH 5.5): -5.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 72.2±5.0 dyne/cm
Molar Volume: 302.0±5.0 cm3

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