ChemSpider 2D Image | Methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate | C18H22O9

Methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate

  • Molecular FormulaC18H22O9
  • Average mass382.362 Da
  • Monoisotopic mass382.126373 Da
  • ChemSpider ID57257049

  • 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,4S,5R)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]oxy}cyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, methyl ester, (1R,3R,4S,5R)- [ACD/Index Name]
Methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-(1R,3R,4S,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexancarboxylat [German] [ACD/IUPAC Name]
(1R,?3R,?4S,?5R)?-1,?3,?4-?trihydroxy-?5-?[[(2E)?-?3-?(4-?hydroxy-?3-?methoxyphenyl)?-?1-?oxo-?2-?propen-?1-?yl]?oxy]?-Cyclohexanecarboxyli?c acid?, methyl ester
154461-64-0 [RN]
methyl (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
Methyl 5-O-feruloylquinate

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 553.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 195.3±23.6 °C
    Index of Refraction: 1.611
    Molar Refractivity: 91.7±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.52
    ACD/LogD (pH 5.5): 0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.24
    ACD/LogD (pH 7.4): 0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.09
    Polar Surface Area: 143 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 71.5±5.0 dyne/cm
    Molar Volume: 264.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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