ChemSpider 2D Image | Ethyl (1S,3R,4R,5R)-3,4-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylate | C27H28O12

Ethyl (1S,3R,4R,5R)-3,4-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylate

  • Molecular FormulaC27H28O12
  • Average mass544.504 Da
  • Monoisotopic mass544.158081 Da
  • ChemSpider ID8729931

  • 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,4R,5R)-3,4-Bis{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3,4-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-, ethyl ester, (1S,3R,4R,5R)- [ACD/Index Name]
Ethyl (1S,3R,4R,5R)-3,4-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylate [ACD/IUPAC Name]
Ethyl-(1S,3R,4R,5R)-3,4-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexancarboxylat [German] [ACD/IUPAC Name]
143051-73-4 [RN]
ethyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
Ethyl 3,4-dicaffeoylquinate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 746.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 114.1±3.0 kJ/mol
    Flash Point: 246.4±26.4 °C
    Index of Refraction: 1.676
    Molar Refractivity: 133.4±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 6
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 3
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 23.82
    ACD/KOC (pH 5.5): 336.63
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 22.96
    ACD/KOC (pH 7.4): 324.49
    Polar Surface Area: 200 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 87.7±5.0 dyne/cm
    Molar Volume: 354.8±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement