ChemSpider 2D Image | 4-GALLOYLCHLOROGENIC ACID | C23H22O13

4-GALLOYLCHLOROGENIC ACID

  • Molecular FormulaC23H22O13
  • Average mass506.413 Da
  • Monoisotopic mass506.106049 Da
  • ChemSpider ID9104502

  • 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)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid [ACD/IUPAC Name]
4-GALLOYLCHLOROGENIC ACID
574747-59-4 [RN]
Acide (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1,5-dihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,4S,6R)-4-carboxy-2-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-4,6-dihydroxycyclohexyl ester [ACD/Index Name]
(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid
4-O-galloylchlorogenic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL458307/

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

48W86P70I0 [DBID]
UNII:48W86P70I0 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 911.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.8±3.0 kJ/mol
Flash Point: 313.2±27.8 °C
Index of Refraction: 1.751
Molar Refractivity: 116.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.24
ACD/LogD (pH 5.5): -1.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 232 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 123.0±5.0 dyne/cm
Molar Volume: 285.2±5.0 cm3

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