ChemSpider 2D Image | (3alpha,5beta,8alpha,9beta,10alpha,13alpha)-3-{[(2E)-2-Methyl-2-butenoyl]oxy}kaur-16-en-18-oic acid | C25H36O4

(3α,5β,8α,9β,10α,13α)-3-{[(2E)-2-Methyl-2-butenoyl]oxy}kaur-16-en-18-oic acid

  • Molecular FormulaC25H36O4
  • Average mass400.551 Da
  • Monoisotopic mass400.261353 Da
  • ChemSpider ID33823778

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3α,5β,8α,9β,10α,13α)-3-{[(2E)-2-Methyl-2-butenoyl]oxy}kaur-16-en-18-oic acid [ACD/IUPAC Name]
(3α,5β,8α,9β,10α,13α)-3-{[(2E)-2-Methyl-2-butenoyl]oxy}kaur-16-en-18-säure [German] [ACD/IUPAC Name]
Acide (3α,5β,8α,9β,10α,13α)-3-{[(2E)-2-méthyl-2-butenoyl]oxy}kaur-16-én-18-oïque [French] [ACD/IUPAC Name]
[79406-09-0] [RN]
79406-09-0 [RN]
ent-3β-tigloyloxykaur-16-en-19-oic acid
ent-3β-Tigloyloxykaur-16-en-19-oic acid
MFCD26406062

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 514.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±6.0 kJ/mol
    Flash Point: 167.5±23.6 °C
    Index of Refraction: 1.550
    Molar Refractivity: 112.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.38
    ACD/LogD (pH 5.5): 5.68
    ACD/BCF (pH 5.5): 5834.75
    ACD/KOC (pH 5.5): 7209.80
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 99.10
    ACD/KOC (pH 7.4): 122.45
    Polar Surface Area: 64 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 44.6±5.0 dyne/cm
    Molar Volume: 352.6±5.0 cm3

    Click to predict properties on the Chemicalize site


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