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Search term: QYOJSKGCWNAKGW-PBXRRBTRSA-K (Found by InChIKey (full match))
ChemSpider 2D Image | (3R,4S,5R)-4,5-Dihydroxy-3-(phosphonatooxy)-1-cyclohexene-1-carboxylate | C7H8O8P

(3R,4S,5R)-4,5-Dihydroxy-3-(phosphonatooxy)-1-cyclohexene-1-carboxylate

  • Molecular FormulaC7H8O8P
  • Average mass251.109 Da
  • Monoisotopic mass250.997330 Da
  • ChemSpider ID23092113

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3R,4S,5R)-4,5-Dihydroxy-3-(phosphonatooxy)-1-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
(3R,4S,5R)-4,5-Dihydroxy-3-(phosphonatooxy)-1-cyclohexene-1-carboxylate [ACD/IUPAC Name]
(3R,4S,5R)-4,5-Dihydroxy-3-(phosphonatooxy)-1-cyclohexène-1-carboxylate [French] [ACD/IUPAC Name]
1-Cyclohexene-1-carboxylic acid, 4,5-dihydroxy-3-(phosphonooxy)-, ion(3-), (3R,4S,5R)- [ACD/Index Name]
(3R,4S,5R)-4,5-dihydroxy-3-(phosphonatooxy)cyclohex-1-ene-1-carboxylate
(3R,4S,5R)-4,5-Dihydroxy-3-phosphonooxy-cyclohex-1-enecarboxylic acid
3-phosphonatoshikimate trianion
3-phosphonatoshikimate(3-)
3-phosphoshikimate
rel-(3R,4S,5R)-4,5-dihydroxy-3-(phosphonatooxy)cyclohex-1-ene-1-carboxylate
More...

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

4882573 [DBID]
  • Miscellaneous

    • Chemical Class:

      Trianion of 3-phosphoshikimic acid arising from deprotonation of the phosphate and carboxy groups; major species at pH 7.3. ChEBI CHEBI:145989

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

Density:
Boiling Point: 585.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 308.1±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.56
ACD/LogD (pH 5.5): -6.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 163 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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