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

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

  • Molecular FormulaC15H21O3
  • Average mass249.326 Da
  • Monoisotopic mass249.149612 Da
  • ChemSpider ID28533299

  • Charge - Charge

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,3aR,5aS,8aR)-2-Hydroxy-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-carboxylat [German] [ACD/IUPAC Name]
(1S,2R,3aR,5aS,8aR)-2-Hydroxy-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate [ACD/IUPAC Name]
(1S,2R,3aR,5aS,8aR)-2-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-2-hydroxy-1,7,7-trimethyl-, ion(1-), (1S,2R,3aR,5aS,8aR)- [ACD/Index Name]
1-deoxy-11β-hydroxypentalenate
  • Miscellaneous

    • Chemical Class:

      A hydroxy monocarboxylic acid anion that is the conjugate base of 1-deoxy-11beta-hydroxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:70779

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

Density:
Boiling Point: 401.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 75.4±6.0 kJ/mol
Flash Point: 210.8±25.2 °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: 2.99
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 11.20
ACD/KOC (pH 5.5): 116.94
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.88
Polar Surface Area: 60 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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