ChemSpider 2D Image | (1S,3R,4R)-1,3,4-Trihydroxy-5-{[3-(3-hydroxy-4-methoxyphenyl)propanoyl]oxy}cyclohexanecarboxylic acid | C17H22O9

(1S,3R,4R)-1,3,4-Trihydroxy-5-{[3-(3-hydroxy-4-methoxyphenyl)propanoyl]oxy}cyclohexanecarboxylic acid

  • Molecular FormulaC17H22O9
  • Average mass370.351 Da
  • Monoisotopic mass370.126373 Da
  • ChemSpider ID23212712

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3R,4R)-1,3,4-Trihydroxy-5-{[3-(3-hydroxy-4-methoxyphenyl)propanoyl]oxy}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,3R,4R)-1,3,4-Trihydroxy-5-{[3-(3-hydroxy-4-methoxyphenyl)propanoyl]oxy}cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,3R,4R)-1,3,4-trihydroxy-5-{[3-(3-hydroxy-4-méthoxyphényl)propanoyl]oxy}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3-hydroxy-4-methoxy-, (2R,3R,5S)-5-carboxy-2,3,5-trihydroxycyclohexyl ester [ACD/Index Name]
1,3,4-Trihydroxy-5-[3-(3-hydroxy-4-methoxy-phenyl)-propionyloxy]-cyclohexanecarboxylic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 597.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 215.2±23.6 °C
Index of Refraction: 1.625
Molar Refractivity: 87.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.09
ACD/LogD (pH 5.5): -2.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 80.7±5.0 dyne/cm
Molar Volume: 246.1±5.0 cm3

Click to predict properties on the Chemicalize site


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