ChemSpider 2D Image | (1R,2R,3aS,9aS)-1-(2-Hydroxyoctyl)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol | C22H34O3

(1R,2R,3aS,9aS)-1-(2-Hydroxyoctyl)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol

  • Molecular FormulaC22H34O3
  • Average mass346.504 Da
  • Monoisotopic mass346.250793 Da
  • ChemSpider ID58171767

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1R,2R,3aS,9aS)-1-(2-Hydroxyoctyl)-5-méthoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphtalén-2-ol [French] [ACD/IUPAC Name]
(1R,2R,3aS,9aS)-1-(2-Hydroxyoctyl)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol [ACD/IUPAC Name]
(1R,2R,3aS,9aS)-1-(2-Hydroxyoctyl)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalin-2-ol [German] [ACD/IUPAC Name]
1H-Benz[f]indene-1-ethanol, α-hexyl-2,3,3a,4,9,9a-hexahydro-2-hydroxy-5-methoxy-, (1R,2R,3aS,9aS)- [ACD/Index Name]
101692-01-7 [RN]
Descarboxy Treprostinil
MFCD30478440

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 509.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 261.6±30.1 °C
    Index of Refraction: 1.537
    Molar Refractivity: 101.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 5.62
    ACD/BCF (pH 5.5): 11014.34
    ACD/KOC (pH 5.5): 27215.92
    ACD/LogD (pH 7.4): 5.62
    ACD/BCF (pH 7.4): 11014.34
    ACD/KOC (pH 7.4): 27215.92
    Polar Surface Area: 50 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 40.6±3.0 dyne/cm
    Molar Volume: 326.0±3.0 cm3

    Click to predict properties on the Chemicalize site


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