ChemSpider 2D Image | (1R,4R,5R)-3-Oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid | C7H8O4

(1R,4R,5R)-3-Oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid

  • Molecular FormulaC7H8O4
  • Average mass156.136 Da
  • Monoisotopic mass156.042252 Da
  • ChemSpider ID34999205

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,4R,5R)-3-Oxo-2-oxabicyclo[2.2.1]heptan-5-carbonsäure [German] [ACD/IUPAC Name]
(1R,4R,5R)-3-Oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylic acid [ACD/IUPAC Name]
2-OXABICYCLO[2.2.1]HEPTANE-5-CARBOXYLIC ACID, 3-OXO-, (1R,4R,5R)- [ACD/Index Name]
862174-60-5 [RN]
Acide (1R,4R,5R)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylique [French] [ACD/IUPAC Name]
1933760-06-5 [RN]
MFCD27665436

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 422.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±6.0 kJ/mol
    Flash Point: 186.1±20.3 °C
    Index of Refraction: 1.552
    Molar Refractivity: 33.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.18
    ACD/LogD (pH 5.5): -2.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 13.3±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 105.0±3.0 cm3

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