ChemSpider 2D Image | (4S,5S)-5-Hydroxy-4-(hydroxymethyl)-6-oxo-1-cyclohexen-1-olate | C7H9O4

(4S,5S)-5-Hydroxy-4-(hydroxymethyl)-6-oxo-1-cyclohexen-1-olate

  • Molecular FormulaC7H9O4
  • Average mass157.145 Da
  • Monoisotopic mass157.050629 Da
  • ChemSpider ID26330948

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,5S)-5-Hydroxy-4-(hydroxymethyl)-6-oxo-1-cyclohexen-1-olat [German] [ACD/IUPAC Name]
(4S,5S)-5-Hydroxy-4-(hydroxymethyl)-6-oxo-1-cyclohexen-1-olate [ACD/IUPAC Name]
(4S,5S)-5-Hydroxy-4-(hydroxyméthyl)-6-oxo-1-cyclohexén-1-olate [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 2,6-dihydroxy-5-(hydroxymethyl)-, ion(1-), (5S,6S)- [ACD/Index Name]
(4S,5S)-5-hydroxy-4-(hydroxymethyl)-6-oxocyclohex-1-en-1-olate
5-D-(5/6)-5-C-(hydroxymethyl)-2,6-dihydroxycyclohex-2-en-1-one
  • Miscellaneous

    • Chemical Class:

      Conjugate base of 5D-(5/6)-2,6-dihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one arising from selective deprotonation of the 2-hydroxy group; major species at pH 7.3. ChEBI CHEBI:57864

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

Density:
Boiling Point: 408.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±6.0 kJ/mol
Flash Point: 215.1±25.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.56
ACD/LogD (pH 5.5): -1.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.43
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.15
Polar Surface Area: 81 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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