ChemSpider 2D Image | (3R,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid | C25H24O12

(3R,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid

  • Molecular FormulaC25H24O12
  • Average mass516.451 Da
  • Monoisotopic mass516.126770 Da
  • ChemSpider ID60599397

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(3R,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3,5-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4-dihydroxy-, (3R,5R)- [ACD/Index Name]
101222-97-3 [RN]
2450-53-5 [RN]
3,5-Dicaffeoylquinic acid
Isochlorogenic acid A
NH23773

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 826.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 125.9±3.0 kJ/mol
    Flash Point: 280.4±27.8 °C
    Index of Refraction: 1.719
    Molar Refractivity: 123.9±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 7
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 3
    ACD/LogP: 1.05
    ACD/LogD (pH 5.5): -1.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.51
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 211 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 103.9±5.0 dyne/cm
    Molar Volume: 314.0±5.0 cm3

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