ChemSpider 2D Image | (3R,4R,5R)-5-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4-dihydroxy-1-cyclohexene-1-carboxylate | C16H15O8

(3R,4R,5R)-5-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4-dihydroxy-1-cyclohexene-1-carboxylate

  • Molecular FormulaC16H15O8
  • Average mass335.286 Da
  • Monoisotopic mass335.077240 Da
  • ChemSpider ID58164142

  • Charge - Charge

    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,4R,5R)-5-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4-dihydroxy-1-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
(3R,4R,5R)-5-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4-dihydroxy-1-cyclohexene-1-carboxylate [ACD/IUPAC Name]
(3R,4R,5R)-5-{[(2E)-3-(3,4-Dihydroxyphényl)-2-propenoyl]oxy}-3,4-dihydroxy-1-cyclohexène-1-carboxylate [French] [ACD/IUPAC Name]
1-Cyclohexene-1-carboxylic acid, 5-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-3,4-dihydroxy-, ion(1-), (3R,4R,5R)- [ACD/Index Name]
(3R,4R,5R)-5-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-3,4-dihydroxycyclohex-1-ene-1-carboxylate
5-(trans-caffeoyl)shikimate
5-[(E)-caffeoyl]shikimate
5-[(E)-caffeoyl]shikimate(1-)
5-O-caffeoylshikimate
5--O-caffeoylshikimic acid
More...
  • Miscellaneous

    • Chemical Class:

      A hydroxy monocarboxylic acid anion that is the conjugate base of 5-[(E)-caffeoyl]shikimic acid. Major structure at pH 7.3 ChEBI CHEBI:91005

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

Density:
Boiling Point: 635.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 236.5±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: 0.65
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.39
ACD/LogD (pH 7.4): -2.53
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


Advertisement