ChemSpider 2D Image | (4S,4aR,7aS,9aR)-4,6,6-Trimethyl-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylate | C15H19O4

(4S,4aR,7aS,9aR)-4,6,6-Trimethyl-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylate

  • Molecular FormulaC15H19O4
  • Average mass263.310 Da
  • Monoisotopic mass263.128876 Da
  • ChemSpider ID28533305

  • Charge - Charge

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,4aR,7aS,9aR)-4,6,6-Trimethyl-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylat [German] [ACD/IUPAC Name]
(4S,4aR,7aS,9aR)-4,6,6-Trimethyl-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaleno[1,6a-c]pyran-9-carboxylate [ACD/IUPAC Name]
(4S,4aR,7aS,9aR)-4,6,6-Triméthyl-3-oxo-1,3,4,5,6,7,7a,9a-octahydropentaléno[1,6a-c]pyrane-9-carboxylate [French] [ACD/IUPAC Name]
Pentaleno[1,6a-c]pyran-9-carboxylic acid, 1,3,4,5,6,7,7a,9a-octahydro-4,6,6-trimethyl-3-oxo-, ion(1-), (4S,4aR,7aS,9aR)- [ACD/Index Name]
pentalenolactone D
pentalenolactone D anion
pentalenolactone D(1-)
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid anion that is the conjugate base of pentalenolactone D, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:70787

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

Density:
Boiling Point: 454.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.2±6.0 kJ/mol
Flash Point: 170.7±22.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 6.02
ACD/KOC (pH 5.5): 62.98
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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