ChemSpider 2D Image | 4-O-E-caffeoylquinic acid methyl ester | C17H20O9

4-O-E-caffeoylquinic acid methyl ester

  • Molecular FormulaC17H20O9
  • Average mass368.335 Da
  • Monoisotopic mass368.110718 Da
  • ChemSpider ID29408012
  • 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)-4-{[(2E)-3-(3,4-Dihydroxyphényl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
4-O-E-caffeoylquinic acid methyl ester
Cyclohexanecarboxylic acid, 4-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxy-, methyl ester, (1α,3α,4α,5β)- [ACD/Index Name]
Methyl (1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-(1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexancarboxylat [German] [ACD/IUPAC Name]
123372-74-7 [RN]
4-O-trans-caffeoylquinic acid methyl ester
methyl (3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylate
Methyl 4-caffeoylquinate
  • Miscellaneous
    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in DOI: 10.1590/S0100-40422010000200017]
      Ocotea corymbosa (Lauraceae) Susan Richardson [Structure found in DOI: 10.1590/S0100-40422010000200017]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 601.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.2±3.0 kJ/mol
Flash Point: 217.9±25.0 °C
Index of Refraction: 1.646
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.31
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.45
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.09
Polar Surface Area: 154 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 84.1±5.0 dyne/cm
Molar Volume: 239.4±5.0 cm3

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