ChemSpider 2D Image | (3a'R,5'R,6'S,6a'R)-5'-[(2R)-1,4-Dioxaspiro[4.5]dec-2-yl]-6'-{[4-(pentyloxy)benzyl]oxy}tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole] | C30H44O7

(3a'R,5'R,6'S,6a'R)-5'-[(2R)-1,4-Dioxaspiro[4.5]dec-2-yl]-6'-{[4-(pentyloxy)benzyl]oxy}tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]

  • Molecular FormulaC30H44O7
  • Average mass516.666 Da
  • Monoisotopic mass516.308716 Da
  • ChemSpider ID17462771

  • 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)-5'-[(2R)-1,4-Dioxaspiro[4.5]dec-2-yl]-6'-{[4-(pentyloxy)benzyl]oxy}tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole] [ACD/IUPAC Name]
(3AR,5R,6S,6AR)-5-(1,4-DIOXASPIRO[4.5]DECAN-2-YL)-6-[(4-PENTOXYPHENYL)METHOXY]SPIRO[3A,5,6,6A-TETRAHYDROFURO[2,3-D][1,3]DIOXOLE-2,1'-CYCLOHEXANE]
(3aR,5R,6S,6aR)-5-(1,4-dioxaspiro[4.5]decan-3-yl)-6-[(4-pentoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
447458-47-1 [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: 619.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 238.0±31.4 °C
    Index of Refraction: 1.560
    Molar Refractivity: 139.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 8.76
    ACD/LogD (pH 5.5): 7.75
    ACD/BCF (pH 5.5): 459363.59
    ACD/KOC (pH 5.5): 393136.59
    ACD/LogD (pH 7.4): 7.75
    ACD/BCF (pH 7.4): 459363.59
    ACD/KOC (pH 7.4): 393136.59
    Polar Surface Area: 65 Å2
    Polarizability: 55.4±0.5 10-24cm3
    Surface Tension: 48.4±5.0 dyne/cm
    Molar Volume: 432.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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