ChemSpider 2D Image | (1R,3R,4S,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxy-3-methylcyclohexanecarboxylic acid | C26H26O12

(1R,3R,4S,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxy-3-methylcyclohexanecarboxylic acid

  • Molecular FormulaC26H26O12
  • Average mass530.477 Da
  • Monoisotopic mass530.142456 Da
  • ChemSpider ID67868436

  • 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)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxy-3-methylcyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,3R,4S,5R)-3,5-Bis{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,4-dihydroxy-3-methylcyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,3R,4S,5R)-3,5-bis{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1,4-dihydroxy-3-méthylcyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3,5-bis[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4-dihydroxy-3-methyl-, (1R,3R,4S,5R)- [ACD/Index Name]
2450-53-5 [RN]
3,5-di-O-caffeoylquinic acid
MFCD00951290

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

Density: 1.6±0.1 g/cm3
Boiling Point: 815.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.3±3.0 kJ/mol
Flash Point: 273.9±27.8 °C
Index of Refraction: 1.708
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.59
ACD/LogD (pH 5.5): -0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 99.1±5.0 dyne/cm
Molar Volume: 329.8±5.0 cm3

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