ChemSpider 2D Image | (1S,3S,4S,5S)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxy-4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid | C27H28O13

(1S,3S,4S,5S)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxy-4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid

  • Molecular FormulaC27H28O13
  • Average mass560.503 Da
  • Monoisotopic mass560.153015 Da
  • ChemSpider ID4952675

  • 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,3S,4S,5S)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxy-4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3S,4S,5S)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxy-4-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,3S,4S,5S)-3-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-1,5-dihydroxy-4-{[(2E)-3-(4-hydroxy-3,5-diméthoxyphényl)-2-propenoyl]oxy}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-4-[[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1S,3S,4S,5S)- [ACD/Index Name]
110241-35-5 [RN]
3-Caffeoyl-4-sinapoylquinic acid
3-Csqa
Cyclohexanecarboxylic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,5-dihydroxy-4-((3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propenyl)oxy)-, (1S-(1α,3β(E),4α(E),5α))-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 801.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.2±3.0 kJ/mol
Flash Point: 265.2±27.8 °C
Index of Refraction: 1.673
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 210 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 88.3±5.0 dyne/cm
Molar Volume: 360.3±5.0 cm3

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