ChemSpider 2D Image | (3R,5R)-1,3,5-Tris{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4-hydroxycyclohexanecarboxylic acid | C34H30O15

(3R,5R)-1,3,5-Tris{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4-hydroxycyclohexanecarboxylic acid

  • Molecular FormulaC34H30O15
  • Average mass678.593 Da
  • Monoisotopic mass678.158447 Da
  • ChemSpider ID28286527

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3R,5R)-1,3,5-Tris{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4-hydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(3R,5R)-1,3,5-Tris{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4-hydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (3R,5R)-1,3,5-tris{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-4-hydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1,3,5-tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4-hydroxy-, (3R,5R)- [ACD/Index Name]
()-1,3,5-tri-O-caffeoylquinic acid
1073897-80-9 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 960.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.5±3.0 kJ/mol
Flash Point: 305.7±27.8 °C
Index of Refraction: 1.737
Molar Refractivity: 165.8±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.16
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 258 Å2
Polarizability: 65.7±0.5 10-24cm3
Surface Tension: 105.9±5.0 dyne/cm
Molar Volume: 412.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement