ChemSpider 2D Image | 5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-PHOSPHATE | C10H16O14P2

5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-PHOSPHATE

  • Molecular FormulaC10H16O14P2
  • Average mass422.173 Da
  • Monoisotopic mass422.001526 Da
  • ChemSpider ID26329910

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,4R,5S)-5-[(1R)-1-Carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(3S,4R,5S)-5-[(1R)-1-Carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
1-Cyclohexene-1-carboxylic acid, 5-[(1R)-1-carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)-, (3S,4R,5S)- [ACD/Index Name]
5-(1-CARBOXY-1-PHOSPHONOOXY-ETHOXYL)-SHIKIMATE-3-PHOSPHATE
Acide (3S,4R,5S)-5-[(1R)-1-carboxy-1-(phosphonooxy)éthoxy]-4-hydroxy-3-(phosphonooxy)-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
(3S,4R,5S)-5-[(1R)-1-carboxy-1-(phosphonooxy)ethoxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid

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

Density: 1.9±0.1 g/cm3
Boiling Point: 858.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 141.8±6.0 kJ/mol
Flash Point: 472.9±37.1 °C
Index of Refraction: 1.615
Molar Refractivity: 75.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -2.11
ACD/LogD (pH 5.5): -9.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 257 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 113.9±5.0 dyne/cm
Molar Volume: 216.8±5.0 cm3

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