ChemSpider 2D Image | (1S,3R,4S,5R)-1,3,4-Tris{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-5-hydroxycyclohexanecarboxylic acid | C34H30O15

(1S,3R,4S,5R)-1,3,4-Tris{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-5-hydroxycyclohexanecarboxylic acid

  • Molecular FormulaC34H30O15
  • Average mass678.593 Da
  • Monoisotopic mass678.158447 Da
  • ChemSpider ID73990438

  • 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

(1S,3R,4S,5R)-1,3,4-Tris{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-5-hydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4S,5R)-1,3,4-Tris{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-5-hydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,3R,4S,5R)-1,3,4-tris{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-5-hydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1,3,4-tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-5-hydroxy-, (1S,3R,4S,5R)- [ACD/Index Name]
1,3,5-tricaffeoylquinic acid
1073897-80-9 [RN]
MFCD28166556

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 947.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 144.4±3.0 kJ/mol
    Flash Point: 301.4±27.8 °C
    Index of Refraction: 1.737
    Molar Refractivity: 165.8±0.4 cm3
    #H bond acceptors: 15
    #H bond donors: 8
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 3
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): -0.54
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 258 Å2
    Polarizability: 65.7±0.5 10-24cm3
    Surface Tension: 105.9±5.0 dyne/cm
    Molar Volume: 412.4±5.0 cm3

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