ChemSpider 2D Image | 3,5-di-O-caffeoyl-muco-quinic acid | C25H24O12

3,5-di-O-caffeoyl-muco-quinic acid

  • Molecular FormulaC25H24O12
  • Average mass516.451 Da
  • Monoisotopic mass516.126770 Da
  • ChemSpider ID28533793
  • 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

(3R,5S)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(3R,5S)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
3,5-di-O-caffeoyl-muco-quinic acid
Acide (3R,5S)-3,5-bis{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3,5-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4-dihydroxy-, (3R,5S)- [ACD/Index Name]
(3R,5S)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4-dihydroxycyclohexanecarboxylic acid
7399519
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:521393

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 826.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 125.9±3.0 kJ/mol
Flash Point: 280.4±27.8 °C
Index of Refraction: 1.719
Molar Refractivity: 123.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.05
ACD/LogD (pH 5.5): -1.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 103.9±5.0 dyne/cm
Molar Volume: 314.0±5.0 cm3

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