ChemSpider 2D Image | Methyl (1R,3R,4S,5R)-3,4-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylate | C26H26O12

Methyl (1R,3R,4S,5R)-3,4-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylate

  • Molecular FormulaC26H26O12
  • Average mass530.477 Da
  • Monoisotopic mass530.142456 Da
  • ChemSpider ID8228278

  • 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

(1R,3R,4S,5R)-3,4-Bis{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3,4-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-, methyl ester, (1R,3R,4S,5R)- [ACD/Index Name]
Methyl (1R,3R,4S,5R)-3,4-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-(1R,3R,4S,5R)-3,4-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxycyclohexancarboxylat [German] [ACD/IUPAC Name]
188742-80-5 [RN]
4,5-Di-O-caffeoylquinic acid methyl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516541/
methyl (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate

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

Density: 1.6±0.1 g/cm3
Boiling Point: 740.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.4±3.0 kJ/mol
Flash Point: 247.1±26.4 °C
Index of Refraction: 1.685
Molar Refractivity: 128.8±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 12.98
ACD/KOC (pH 5.5): 217.94
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.51
ACD/KOC (pH 7.4): 210.07
Polar Surface Area: 200 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 90.8±5.0 dyne/cm
Molar Volume: 338.8±5.0 cm3

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