ChemSpider 2D Image | 5-Caffeoylquinic acid | C16H18O9

5-Caffeoylquinic acid

  • Molecular FormulaC16H18O9
  • Average mass354.309 Da
  • Monoisotopic mass354.095093 Da
  • ChemSpider ID29365276

  • 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,3S,4R,5S)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3S,4R,5S)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
5-Caffeoylquinic acid
Acide (1S,3S,4R,5S)-3-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, (1S,3S,4R,5S)- [ACD/Index Name]
(1S,3S,4R,5S)-3-((3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid
(1S,3S,4R,5S)-3-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
[1S-(1α,3β,4β,5α)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylicacid
534-61-2 [RN]
Isochlorogenic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 665.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 245.5±25.0 °C
Index of Refraction: 1.690
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -2.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 102.0±5.0 dyne/cm
Molar Volume: 214.5±5.0 cm3

Click to predict properties on the Chemicalize site


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