ChemSpider 2D Image | Methyl (1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate | C18H22O9

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

  • Molecular FormulaC18H22O9
  • Average mass382.362 Da
  • Monoisotopic mass382.126373 Da
  • ChemSpider ID33823916

  • 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,4S,5R)-1,3,5-Trihydroxy-4-{[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]oxy}cyclohexanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1,3,5-trihydroxy-4-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, methyl ester, (1α,3α,4α,5β)- [ACD/Index Name]
Methyl (1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylate [ACD/IUPAC Name]
Methyl-(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexancarboxylat [German] [ACD/IUPAC Name]
195723-10-5 [RN]
methyl (3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
Methyl 4-O-feruloylquinate
Methyl feruloylquinate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 575.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 204.3±23.6 °C
Index of Refraction: 1.611
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.27
ACD/LogD (pH 7.4): 0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.16
Polar Surface Area: 143 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 71.5±5.0 dyne/cm
Molar Volume: 264.3±5.0 cm3

Click to predict properties on the Chemicalize site


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