ChemSpider 2D Image | (1S,3R,4R,5R)-3-({(2E)-3-[3,4-Dihydroxy(~13~C_6_)phenyl]-2-propenoyl}oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid | C1013C6H18O9

(1S,3R,4R,5R)-3-({(2E)-3-[3,4-Dihydroxy(13C6)phenyl]-2-propenoyl}oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid

  • Molecular FormulaC1013C6H18O9
  • Average mass360.265 Da
  • Monoisotopic mass360.115204 Da
  • ChemSpider ID48058822
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

(1S,3R,4R,5R)-3-({(2E)-3-[3,4-Dihydroxy(13C6)phenyl]-2-propenoyl}oxy)-1,4,5-trihydroxycyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4R,5R)-3-({(2E)-3-[3,4-Dihydroxy(13C6)phenyl]-2-propenoyl}oxy)-1,4,5-trihydroxycyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,3R,4R,5R)-3-({(2E)-3-[3,4-dihydroxy(13C6)phényl]-2-propenoyl}oxy)-1,4,5-trihydroxycyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl-1,2,3,4,5,6-13C6)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, (1S,3R,4R,5R)- [ACD/Index Name]
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
[U-Ring-13C6]-Chlorogenic acid
1323443-06-6 [RN]
Chlorogenic Acid-13C6

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.690
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 102.0±5.0 dyne/cm
Molar Volume: 214.5±5.0 cm3

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