ChemSpider 2D Image | (3R,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4-hydroxy-1-[2-methoxy(oxo)acetoxy]cyclohexanecarboxylic acid | C28H26O15

(3R,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4-hydroxy-1-[2-methoxy(oxo)acetoxy]cyclohexanecarboxylic acid

  • Molecular FormulaC28H26O15
  • Average mass602.497 Da
  • Monoisotopic mass602.127197 Da
  • ChemSpider ID24709650

  • 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,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4-hydroxy-1-[2-methoxy(oxo)acetoxy]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(3R,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-4-hydroxy-1-[2-methoxy(oxo)acetoxy]cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-4-hydroxy-1-(2-méthoxy-2-oxoacétoxy)cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Ethanedioic acid, (3R,5R)-1-carboxy-3,5-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4-hydroxycyclohexyl methyl ester [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL498876/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 847.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.1±3.0 kJ/mol
Flash Point: 278.2±27.8 °C
Index of Refraction: 1.680
Molar Refractivity: 140.0±0.4 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 1.63
ACD/LogD (pH 5.5): -1.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 244 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 95.2±5.0 dyne/cm
Molar Volume: 370.3±5.0 cm3

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