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

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

  • Molecular FormulaC25H24O12
  • Average mass516.451 Da
  • Monoisotopic mass516.126770 Da
  • ChemSpider ID60599393

  • 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

(1R,3R,4R,5R)-1,4-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-3,5-dihydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,3R,4R,5R)-1,4-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-3,5-dihydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,3R,4R,5R)-1,4-bis{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-3,5-dihydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1,4-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,5-dihydroxy-, (1α,3α,4β,5β)- [ACD/Index Name]
1,4-Dicaffeoylquinic acid
1182-34-9 [RN]
Cynarin
MFCD13196510
NH24299

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 843.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 128.4±3.0 kJ/mol
    Flash Point: 286.3±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: 1.37
    ACD/LogD (pH 5.5): -1.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.56
    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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