ChemSpider 2D Image | (5Z)-7-{(2S)-3-[(1E,3S)-3-Hydroxy-1-octen-1-yl]bicyclo[3.1.1]hept-2-yl}-5-heptenoic acid | C22H36O3

(5Z)-7-{(2S)-3-[(1E,3S)-3-Hydroxy-1-octen-1-yl]bicyclo[3.1.1]hept-2-yl}-5-heptenoic acid

  • Molecular FormulaC22H36O3
  • Average mass348.519 Da
  • Monoisotopic mass348.266449 Da
  • ChemSpider ID73994787

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 5 defined stereocentres

More details:

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

(5Z)-7-{(2S)-3-[(1E,3S)-3-Hydroxy-1-octen-1-yl]bicyclo[3.1.1]hept-2-yl}-5-heptenoic acid [ACD/IUPAC Name]
(5Z)-7-{(2S)-3-[(1E,3S)-3-Hydroxy-1-octen-1-yl]bicyclo[3.1.1]hept-2-yl}-5-heptensäure [German] [ACD/IUPAC Name]
5-Heptenoic acid, 7-[(2S)-3-[(1E,3S)-3-hydroxy-1-octen-1-yl]bicyclo[3.1.1]hept-2-yl]-, (5Z)- [ACD/Index Name]
Acide (5Z)-7-{(2S)-3-[(1E,3S)-3-hydroxy-1-octén-1-yl]bicyclo[3.1.1]hept-2-yl}-5-hepténoïque [French] [ACD/IUPAC Name]
74034-56-3 [RN]
Carbocyclic Thromboxane A2
MFCD00065807

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 500.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±6.0 kJ/mol
    Flash Point: 270.3±19.7 °C
    Index of Refraction: 1.549
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.17
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 3442.52
    ACD/KOC (pH 5.5): 6961.91
    ACD/LogD (pH 7.4): 3.42
    ACD/BCF (pH 7.4): 55.03
    ACD/KOC (pH 7.4): 111.29
    Polar Surface Area: 58 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 329.9±3.0 cm3

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