ChemSpider 2D Image | (1R,3aR,5aS,6R,8aS)-6-Hydroxy-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate | C15H21O3


  • Molecular FormulaC15H21O3
  • Average mass249.326 Da
  • Monoisotopic mass249.149612 Da
  • ChemSpider ID28533247
  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,3aR,5aS,6R,8aS)-6-Hydroxy-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-carboxylat [German] [ACD/IUPAC Name]
(1R,3aR,5aS,6R,8aS)-6-Hydroxy-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate [ACD/IUPAC Name]
(1R,3aR,5aS,6R,8aS)-6-Hydroxy-1,7,7-triméthyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalène-4-carboxylate [French] [ACD/IUPAC Name]
Cyclopenta[c]pentalene-4-carboxylic acid, 1,2,3,3a,5a,6,7,8-octahydro-6-hydroxy-1,7,7-trimethyl-, ion(1-), (1R,3aR,5aS,6R,8aS)- [ACD/Index Name]
  • Miscellaneous
    • Chemical Class:

      A hydroxy monocarboxylic acid anion that is the conjugate base of pentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:68649

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

Boiling Point: 403.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.7±6.0 kJ/mol
Flash Point: 212.0±20.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 9.31
ACD/KOC (pH 5.5): 100.42
ACD/LogD (pH 7.4): 0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.60
Polar Surface Area: 60 Å2
Surface Tension:
Molar Volume:

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