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Search term: XYCATPIYKOARSZ-OAIFWDMCSA-K (Found by InChIKey (full match))

ChemSpider 2D Image | (1R,2S,5S,6S)-2-(3-Carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxy-3-cyclohexene-1-carboxylate | C14H13O9

(1R,2S,5S,6S)-2-(3-Carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxy-3-cyclohexene-1-carboxylate

  • Molecular FormulaC14H13O9
  • Average mass325.249 Da
  • Monoisotopic mass325.057617 Da
  • ChemSpider ID26331378
  • Charge - Charge

    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-Carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxy-3-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
(1R,2S,5S,6S)-2-(3-Carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxy-3-cyclohexene-1-carboxylate [ACD/IUPAC Name]
(1R,2S,5S,6S)-2-(3-Carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxy-3-cyclohexène-1-carboxylate [French] [ACD/IUPAC Name]
2-Cyclohexene-1-butanoic acid, 6-carboxy-4-[(1-carboxyethenyl)oxy]-5-hydroxy-γ-oxo-, ion(3-), (1S,4S,5S,6R)- [ACD/Index Name]
(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatoethenyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate
(1R,2S,5S,6S)-2-(3-carboxylatopropanoyl)-5-[(1-carboxylatovinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylate
11278469 [Beilstein]
5-enolpyruvoyl-6-hydroxy-2-succinyl-cyclohex-3-ene-1-carboxylate
  • Miscellaneous
    • Chemical Class:

      Tricarboxylate anion of (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid. ChEBI CHEBI:58818

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
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:
Molar Refractivity:
#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: 167 Å2
Polarizability:
Surface Tension:
Molar Volume:

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