ChemSpider 2D Image | (3a'R,5'R,5a'S,8a'S,8b'R)-5'-({[4-(3-Methylbutoxy)benzyl]oxy}methyl)tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane] | C30H44O7

(3a'R,5'R,5a'S,8a'S,8b'R)-5'-({[4-(3-Methylbutoxy)benzyl]oxy}methyl)tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane]

  • Molecular FormulaC30H44O7
  • Average mass516.666 Da
  • Monoisotopic mass516.308716 Da
  • ChemSpider ID17462925

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3a'R,5'R,5a'S,8a'S,8b'R)-5'-({[4-(3-Methylbutoxy)benzyl]oxy}methyl)tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane] [ACD/IUPAC Name]
452316-01-7 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 622.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 239.0±30.0 °C
    Index of Refraction: 1.558
    Molar Refractivity: 139.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 9.26
    ACD/LogD (pH 5.5): 7.83
    ACD/BCF (pH 5.5): 528117.63
    ACD/KOC (pH 5.5): 434412.44
    ACD/LogD (pH 7.4): 7.83
    ACD/BCF (pH 7.4): 528117.63
    ACD/KOC (pH 7.4): 434412.44
    Polar Surface Area: 65 Å2
    Polarizability: 55.4±0.5 10-24cm3
    Surface Tension: 47.8±5.0 dyne/cm
    Molar Volume: 433.2±5.0 cm3

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