Found 1 result

Search term: 12597-95-4 (Found by synonym)
ChemSpider 2D Image | [(6R)-6-{5-[2-Isopropyl-4,5-diphenyl-3-(phenylcarbamoyl)-1H-pyrrol-1-yl]-2,3,3-trimethyl-2-pentanyl}-1,3-dioxan-4-yl]acetic acid | C40H48N2O5

[(6R)-6-{5-[2-Isopropyl-4,5-diphenyl-3-(phenylcarbamoyl)-1H-pyrrol-1-yl]-2,3,3-trimethyl-2-pentanyl}-1,3-dioxan-4-yl]acetic acid

  • Molecular FormulaC40H48N2O5
  • Average mass636.820 Da
  • Monoisotopic mass636.356323 Da
  • ChemSpider ID32697214

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

[(6R)-6-{5-[2-Isopropyl-4,5-diphenyl-3-(phenylcarbamoyl)-1H-pyrrol-1-yl]-2,3,3-trimethyl-2-pentanyl}-1,3-dioxan-4-yl]acetic acid [ACD/IUPAC Name]
[(6R)-6-{5-[2-Isopropyl-4,5-diphenyl-3-(phenylcarbamoyl)-1H-pyrrol-1-yl]-2,3,3-trimethyl-2-pentanyl}-1,3-dioxan-4-yl]essigsäure [German] [ACD/IUPAC Name]
1,3-Dioxane-4-acetic acid, 6-[1,1,2,2-tetramethyl-4-[2-(1-methylethyl)-4,5-diphenyl-3-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]butyl]-, (6R)- [ACD/Index Name]
Acide [(6R)-6-{5-[2-isopropyl-4,5-diphényl-3-(phénylcarbamoyl)-1H-pyrrol-1-yl]-2,3,3-triméthyl-2-pentanyl}-1,3-dioxan-4-yl]acétique [French] [ACD/IUPAC Name]
(4R,6R)-1,3-Dioxane-4-acetic acid
12597-95-4 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 722.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 110.7±3.0 kJ/mol
    Flash Point: 390.6±32.9 °C
    Index of Refraction: 1.582
    Molar Refractivity: 186.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: 7.34
    ACD/LogD (pH 5.5): 6.18
    ACD/BCF (pH 5.5): 14403.06
    ACD/KOC (pH 5.5): 14292.34
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 239.15
    ACD/KOC (pH 7.4): 237.31
    Polar Surface Area: 90 Å2
    Polarizability: 73.9±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 558.4±7.0 cm3

    Click to predict properties on the Chemicalize site


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