ChemSpider 2D Image | (3S,4R,5S)-5-[(1S)-1-Carboxy-1-phosphonoethoxy]-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid | C10H16O13P2

(3S,4R,5S)-5-[(1S)-1-Carboxy-1-phosphonoethoxy]-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid

  • Molecular FormulaC10H16O13P2
  • Average mass406.174 Da
  • Monoisotopic mass406.006622 Da
  • ChemSpider ID111310799

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,4R,5S)-5-[(1S)-1-Carboxy-1-phosphonoethoxy]-4-hydroxy-3-(phosphonooxy)-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(3S,4R,5S)-5-[(1S)-1-Carboxy-1-phosphonoethoxy]-4-hydroxy-3-(phosphonooxy)-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
1-Cyclohexene-1-carboxylic acid, 5-[(1S)-1-carboxy-1-phosphonoethoxy]-4-hydroxy-3-(phosphonooxy)-, (3S,4R,5S)- [ACD/Index Name]
Acide (3S,4R,5S)-5-[(1S)-1-carboxy-1-phosphonoéthoxy]-4-hydroxy-3-(phosphonooxy)-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 871.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.8±6.0 kJ/mol
Flash Point: 480.6±37.1 °C
Index of Refraction: 1.618
Molar Refractivity: 73.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.54
ACD/LogD (pH 5.5): -10.10
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: 248 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 113.5±5.0 dyne/cm
Molar Volume: 210.7±5.0 cm3

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