ChemSpider 2D Image | (3R,4S,5R)-3,4-Dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-1-cyclohexene-1-carboxylic acid | C16H16O7

(3R,4S,5R)-3,4-Dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-1-cyclohexene-1-carboxylic acid

  • Molecular FormulaC16H16O7
  • Average mass320.294 Da
  • Monoisotopic mass320.089600 Da
  • ChemSpider ID35035438

  • 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

(3R,4S,5R)-3,4-Dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-1-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
(3R,4S,5R)-3,4-Dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-1-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
(3r,4s,5r)-3,4-Dihydroxy-5-{[(2e)-3-(4-Hydroxyphenyl)prop-2-Enoyl]oxy}cyclohex-1-Ene-1-Carboxylic Acid
1-Cyclohexene-1-carboxylic acid, 3,4-dihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (3R,4S,5R)- [ACD/Index Name]
Acide (3R,4S,5R)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphényl)-2-propenoyl]oxy}-1-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 582.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 217.5±23.6 °C
Index of Refraction: 1.660
Molar Refractivity: 78.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): -0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.40
ACD/LogD (pH 7.4): -2.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 79.9±5.0 dyne/cm
Molar Volume: 213.1±5.0 cm3

Click to predict properties on the Chemicalize site


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