ChemSpider 2D Image | (3a'R,5'R,6'S,6a'R)-6'-[(4-Butoxybenzyl)oxy]-5'-[(2R)-1,4-dioxaspiro[4.5]dec-2-yl]tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole] | C29H42O7

(3a'R,5'R,6'S,6a'R)-6'-[(4-Butoxybenzyl)oxy]-5'-[(2R)-1,4-dioxaspiro[4.5]dec-2-yl]tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]

  • Molecular FormulaC29H42O7
  • Average mass502.640 Da
  • Monoisotopic mass502.293060 Da
  • ChemSpider ID17462743

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3a'R,5'R,6'S,6a'R)-6'-[(4-Butoxybenzyl)oxy]-5'-[(2R)-1,4-dioxaspiro[4.5]dec-2-yl]tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole] [ACD/IUPAC Name]
(3AR,5R,6S,6AR)-6-[(4-BUTOXYPHENYL)METHOXY]-5-(1,4-DIOXASPIRO[4.5]DECAN-2-YL)SPIRO[3A,5,6,6A-TETRAHYDROFURO[2,3-D][1,3]DIOXOLE-2,1'-CYCLOHEXANE]
(3aR,5R,6S,6aR)-6-[(4-butoxyphenyl)methoxy]-5-(1,4-dioxaspiro[4.5]decan-3-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
1192476-19-9 [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: 610.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 236.1±31.4 °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: 8.23
    ACD/LogD (pH 5.5): 7.08
    ACD/BCF (pH 5.5): 142568.05
    ACD/KOC (pH 5.5): 170147.81
    ACD/LogD (pH 7.4): 7.08
    ACD/BCF (pH 7.4): 142568.05
    ACD/KOC (pH 7.4): 170147.81
    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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