ChemSpider 2D Image | (1R,3S,4S,5S)-1,3,4-Trihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid | C14H16O10

(1R,3S,4S,5S)-1,3,4-Trihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid

  • Molecular FormulaC14H16O10
  • Average mass344.271 Da
  • Monoisotopic mass344.074341 Da
  • ChemSpider ID78520121

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,3S,4S,5S)-1,3,4-Trihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1R,3S,4S,5S)-1,3,4-Trihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1R,3S,4S,5S)-1,3,4-trihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trihydroxy-, (1S,2S,3S,5R)-5-carboxy-2,3,5-trihydroxycyclohexyl ester [ACD/Index Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 754.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.4±3.0 kJ/mol
Flash Point: 283.0±26.4 °C
Index of Refraction: 1.733
Molar Refractivity: 74.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: -0.01
ACD/LogD (pH 5.5): -2.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 185 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 131.8±5.0 dyne/cm
Molar Volume: 185.7±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement