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

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

  • Molecular FormulaC34H30O15
  • Average mass678.593 Da
  • Monoisotopic mass678.158447 Da
  • ChemSpider ID9391135

  • 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,2S,3S,4R)-2,3,4-Tris{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1-hydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,2S,3S,4R)-2,3,4-Tris{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1-hydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,2S,3S,4R)-2,3,4-tris{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1-hydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2,3,4-tris[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1-hydroxy-, (1R,2S,3S,4R)- [ACD/Index 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: 916.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.5±3.0 kJ/mol
Flash Point: 290.9±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: 3.03
ACD/LogD (pH 5.5): -0.53
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

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