ChemSpider 2D Image | (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate | C16H17O8

(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate

  • Molecular FormulaC16H17O8
  • Average mass337.302 Da
  • Monoisotopic mass337.092896 Da
  • ChemSpider ID26330837
  • Charge - Charge

    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

(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}cyclohexancarboxylat [German] [ACD/IUPAC Name]
(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate [ACD/IUPAC Name]
(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-{[(2E)-3-(4-hydroxyphényl)-2-propenoyl]oxy}cyclohexanecarboxylate [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, ion(1-), (1S,3R,4R,5R)- [ACD/Index Name]
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylate
trans-5-O-(4-coumaroyl)quinate
4-coumaroylquinate
trans-(p-coumaroyl)-quinate
trans-5-O-(4-coumaroyl)-D-quinate

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

Density:
Boiling Point: 613.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 227.0±25.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.10
ACD/LogD (pH 5.5): -2.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 147 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site






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