ChemSpider 2D Image | (1S,3aS,9aR)-7-Hydroxy-9-oxo-1,2,3,3a,9,9a-hexahydrocyclopenta[b]chromene-1-carboxylic acid | C13H12O5

(1S,3aS,9aR)-7-Hydroxy-9-oxo-1,2,3,3a,9,9a-hexahydrocyclopenta[b]chromene-1-carboxylic acid

  • Molecular FormulaC13H12O5
  • Average mass248.231 Da
  • Monoisotopic mass248.068466 Da
  • ChemSpider ID78440751

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,3aS,9aR)-7-Hydroxy-9-oxo-1,2,3,3a,9,9a-hexahydrocyclopenta[b]chromen-1-carbonsäure [German] [ACD/IUPAC Name]
(1S,3aS,9aR)-7-Hydroxy-9-oxo-1,2,3,3a,9,9a-hexahydrocyclopenta[b]chromene-1-carboxylic acid [ACD/IUPAC Name]
Acide (1S,3aS,9aR)-7-hydroxy-9-oxo-1,2,3,3a,9,9a-hexahydrocyclopenta[b]chromène-1-carboxylique [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[e]pyran-1-carboxylic acid, 1,2,3,3a,9,9a-hexahydro-7-hydroxy-9-oxo-, (1S,3aS,9aR)- [ACD/Index Name]
(+)-applanatumol X

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

Density: 1.5±0.1 g/cm3
Boiling Point: 540.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 215.1±23.6 °C
Index of Refraction: 1.630
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.52
ACD/LogD (pH 7.4): -1.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 65.6±3.0 dyne/cm
Molar Volume: 168.7±3.0 cm3

Click to predict properties on the Chemicalize site


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