ChemSpider 2D Image | (5S)-2,5-Dihydroxy-5-(hydroxymethyl)-3-oxo-1-cyclohexen-1-olate | C7H9O5


  • Molecular FormulaC7H9O5
  • Average mass173.144 Da
  • Monoisotopic mass173.045547 Da
  • ChemSpider ID58170180
  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5S)-2,5-Dihydroxy-5-(hydroxymethyl)-3-oxo-1-cyclohexen-1-olat [German] [ACD/IUPAC Name]
(5S)-2,5-Dihydroxy-5-(hydroxymethyl)-3-oxo-1-cyclohexen-1-olate [ACD/IUPAC Name]
(5S)-2,5-Dihydroxy-5-(hydroxyméthyl)-3-oxo-1-cyclohexén-1-olate [French] [ACD/IUPAC Name]
2-Cyclohexen-1-one, 2,3,5-trihydroxy-5-(hydroxymethyl)-, ion(1-), (5S)- [ACD/Index Name]
  • Miscellaneous
    • Chemical Class:

      An organic anion obtained by deprotonation of one of the hydroxy groups of (S)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:131711

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

Boiling Point: 405.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.9±6.0 kJ/mol
Flash Point: 212.9±25.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.26
ACD/LogD (pH 5.5): -2.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Surface Tension:
Molar Volume:

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