ChemSpider 2D Image | Methyl (1S,3R,4R,5R)-3,4-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylate | C26H26O12

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

  • Molecular FormulaC26H26O12
  • Average mass530.477 Da
  • Monoisotopic mass530.142456 Da
  • ChemSpider ID8567660

  • 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 de méthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3,4-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-, methyl ester, (1S,3R,4R,5R)- [ACD/Index Name]
Methyl (1S,3R,4R,5R)-3,4-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-(1S,3R,4R,5R)-3,4-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexancarboxylat [German] [ACD/IUPAC Name]
114637-83-1 [RN]
3,4-Di-O-caffeoylquinic acid methyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464371/
Macroantoin F
methyl (1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 740.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 113.4±3.0 kJ/mol
    Flash Point: 247.1±26.4 °C
    Index of Refraction: 1.685
    Molar Refractivity: 128.8±0.4 cm3
    #H bond acceptors: 12
    #H bond donors: 6
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 3
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 1.77
    ACD/BCF (pH 5.5): 12.98
    ACD/KOC (pH 5.5): 217.94
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.51
    ACD/KOC (pH 7.4): 210.07
    Polar Surface Area: 200 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 90.8±5.0 dyne/cm
    Molar Volume: 338.8±5.0 cm3

    Click to predict properties on the Chemicalize site


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