ChemSpider 2D Image | Ethyl (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylate | C27H28O12

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

  • Molecular FormulaC27H28O12
  • Average mass544.504 Da
  • Monoisotopic mass544.158081 Da
  • ChemSpider ID77450387

  • 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-dihydroxyphényl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3,5-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4-dihydroxy-, ethyl ester, (3R,5R)- [ACD/Index Name]
Ethyl (3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexanecarboxylate [ACD/IUPAC Name]
Ethyl-(3R,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxycyclohexancarboxylat [German] [ACD/IUPAC Name]
143051-74-5 [RN]
ethyl (3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate
Ethyl 3,5-di-O-caffeoylquinate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 759.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 251.1±26.4 °C
Index of Refraction: 1.676
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.29
ACD/KOC (pH 5.5): 371.07
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.31
ACD/KOC (pH 7.4): 357.67
Polar Surface Area: 200 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 87.7±5.0 dyne/cm
Molar Volume: 354.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement