ChemSpider 2D Image | (1R,4aS,7S,7aR)-1-Hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate | C10H13O4

(1R,4aS,7S,7aR)-1-Hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC10H13O4
  • Average mass197.208 Da
  • Monoisotopic mass197.081924 Da
  • ChemSpider ID30786090

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,4aS,7S,7aR)-1-Hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
(1R,4aS,7S,7aR)-1-Hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
(1R,4aS,7S,7aR)-1-Hydroxy-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylate [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-1-hydroxy-7-methyl-, ion(1-), (1R,4aS,7S,7aR)- [ACD/Index Name]
(1S,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
7-deoxyloganetate
7-deoxyloganetic acid
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid anion that is the conjugate base of 7-deoxyloganetic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:76846

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

Density:
Boiling Point: 355.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.5±6.0 kJ/mol
Flash Point: 142.1±21.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.80
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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