ChemSpider 2D Image | (3a'R,5'R,5a'S,8a'S,8b'R)-5'-{[(4-Butoxybenzyl)oxy]methyl}tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexane] | C29H42O7

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

  • Molecular FormulaC29H42O7
  • Average mass502.640 Da
  • Monoisotopic mass502.293060 Da
  • ChemSpider ID17462845

  • 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-Butoxybenzyl)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]
449796-70-7 [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: 616.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 239.1±30.0 °C
    Index of Refraction: 1.562
    Molar Refractivity: 135.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 8.91
    ACD/LogD (pH 5.5): 7.51
    ACD/BCF (pH 5.5): 298219.44
    ACD/KOC (pH 5.5): 288567.25
    ACD/LogD (pH 7.4): 7.51
    ACD/BCF (pH 7.4): 298219.44
    ACD/KOC (pH 7.4): 288567.25
    Polar Surface Area: 65 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 48.8±5.0 dyne/cm
    Molar Volume: 416.5±5.0 cm3

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