ChemSpider 2D Image | Methyl (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate | C27H28O12

Methyl (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate

  • Molecular FormulaC27H28O12
  • Average mass544.504 Da
  • Monoisotopic mass544.158081 Da
  • ChemSpider ID552741

  • 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-Dihydroxyphényl)-2-propenoyl]oxy}-1,5-dihydroxy-4-{[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]oxy}cyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
345642-66-2 [RN]
Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-4-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, methyl ester, (1S,3R,4R,5R)- [ACD/Index Name]
cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,5-dihydroxy-4-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, methyl ester, (1S,3R,4R,5R)-
Methyl (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate [ACD/IUPAC Name]
Methyl (1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,5-dihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylate
Methyl-(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoyl]oxy}-1,5-dihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexancarboxylat [German] [ACD/IUPAC Name]
rel-(-)-Methyl (1S,3R,4R,5R)-3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,5-dihydroxy-4-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]cyclohexanecarboxylate
3-[3-(3,4-Dihydroxy-phenyl)-acryloyloxy]-1,5-dihydroxy-4-[3-(4-hydroxy-3-methoxy-phenyl)-acryloyloxy]-cyclohexanecarboxylic acid methyl ester
Methyl 4-O-feruloyl-5-O-caffeoylquinate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 720.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 236.9±26.4 °C
Index of Refraction: 1.656
Molar Refractivity: 133.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.74
ACD/KOC (pH 5.5): 294.29
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.29
ACD/KOC (pH 7.4): 287.62
Polar Surface Area: 189 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 80.6±5.0 dyne/cm
Molar Volume: 363.5±5.0 cm3

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