ChemSpider 2D Image | (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylate | C16H17O9

(1R,3R,4S,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylate

  • Molecular FormulaC16H17O9
  • Average mass353.301 Da
  • Monoisotopic mass353.087799 Da
  • ChemSpider ID26330897

  • 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

(1R,3R,4S,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexancarboxylat [German] [ACD/IUPAC Name]
(1R,3R,4S,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylate [ACD/IUPAC Name]
(1R,3R,4S,5R)-3-{[(2E)-3-(3,4-Dihydroxyphényl)-2-propenoyl]oxy}-1,4,5-trihydroxycyclohexanecarboxylate [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, ion(1-), (1R,3R,4S,5R)- [ACD/Index Name]
(1R,3R,4S,5R)-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate
1D-[1(OH),3,4/5]-3-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexanecarboxylate
5-O-[(E)-caffeoyl]-D-quinate
trans-5-O-Caffeoyl-D-quinate
trans-5-O-caffeoyl-D-quinate anion

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

8082347 [DBID]
  • Miscellaneous

    • Chemical Class:

      A hydroxy monocarboxylic acid anion that is the conjugate base of trans-5-O-caffeoyl-D-quinic acid; major species at pH 7.3. ChEBI CHEBI:57754

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

Density:
Boiling Point: 665.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.7±3.0 kJ/mol
Flash Point: 245.5±25.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.36
ACD/LogD (pH 5.5): -2.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 168 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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