ChemSpider 2D Image | (1R,2S,5S,6S)-2-(3-Carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxy-3-cyclohexene-1-carboxylic acid | C14H16O9

(1R,2S,5S,6S)-2-(3-Carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxy-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC14H16O9
  • Average mass328.271 Da
  • Monoisotopic mass328.079437 Da
  • ChemSpider ID21865723
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,2S,5S,6S)-2-(3-Carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxy-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,2S,5S,6S)-2-(3-Carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxy-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
(1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid
2-Cyclohexene-1-butanoic acid, 6-carboxy-4-[(1-carboxyethenyl)oxy]-5-hydroxy-γ-oxo-, (1S,4S,5S,6R)- [ACD/Index Name]
Acide (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxy-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
(1R,2S,5S,6S)-5-[(1-carboxyeth-1-en-1-yl)oxy]-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylic acid
(1R,2S,5S,6S)-5-[(1-carboxyethenyl)oxy]-2-(3-carboxypropanoyl)-6-hydroxycyclohex-3-ene-1-carboxylic acid
11278469 [Beilstein]
2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate
2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 699.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 117.1±6.0 kJ/mol
Flash Point: 262.6±25.0 °C
Index of Refraction: 1.588
Molar Refractivity: 72.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): -5.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 75.3±5.0 dyne/cm
Molar Volume: 215.7±5.0 cm3

Click to predict properties on the Chemicalize site






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