ChemSpider 2D Image | (1R,4R,5R)-4,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1-hydroxy-2-cyclohexene-1-carboxylic acid | C25H22O11

(1R,4R,5R)-4,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1-hydroxy-2-cyclohexene-1-carboxylic acid

  • Molecular FormulaC25H22O11
  • Average mass498.436 Da
  • Monoisotopic mass498.116211 Da
  • ChemSpider ID24649459

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,4R,5R)-4,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1-hydroxy-2-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(1R,4R,5R)-4,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1-hydroxy-2-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 4,5-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxy-, (1R,4R,5R)- [ACD/Index Name]
Acide (1R,4R,5R)-4,5-bis{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1-hydroxy-2-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 807.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.1±3.0 kJ/mol
Flash Point: 275.7±27.8 °C
Index of Refraction: 1.721
Molar Refractivity: 122.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.52
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 191 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 98.6±5.0 dyne/cm
Molar Volume: 309.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement