ChemSpider 2D Image | (1S,3R,4R,5R)-1,3-Dihydroxy-4,5-bis{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid | C27H28O12

(1S,3R,4R,5R)-1,3-Dihydroxy-4,5-bis{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid

  • Molecular FormulaC27H28O12
  • Average mass544.504 Da
  • Monoisotopic mass544.158081 Da
  • ChemSpider ID32044382

  • 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)-1,3-Dihydroxy-4,5-bis{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4R,5R)-1,3-Dihydroxy-4,5-bis{[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis{[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]oxy}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 1,3-dihydroxy-4,5-bis[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1S,3R,4R,5R)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 760.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.2±3.0 kJ/mol
Flash Point: 251.6±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: 1.32
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
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

Click to predict properties on the Chemicalize site


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