ChemSpider 2D Image | Methyl 5-hydroxy-2-(3-methyl-5-oxotetrahydro-2-furanyl)-4-oxo-6-(7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0~1,10~.0~3,8~]hexadeca-3,5,7-trien-6-yl)-2-chromanecarboxylate | C31H28O14

Methyl 5-hydroxy-2-(3-methyl-5-oxotetrahydro-2-furanyl)-4-oxo-6-(7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3,5,7-trien-6-yl)-2-chromanecarboxylate

  • Molecular FormulaC31H28O14
  • Average mass624.546 Da
  • Monoisotopic mass624.147888 Da
  • ChemSpider ID78444957

More details:

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

2H-1-Benzopyran-2-carboxylic acid, 6-[1,2,3,4,9,9a-hexahydro-4,8,9a-trihydroxy-3-methyl-9,11-dioxo-1,4a-(epoxymethano)-4aH-xanthen-7-yl]-3,4-dihydro-5-hydroxy-4-oxo-2-(tetrahydro-3-methyl-5-oxo-2-fura nyl)-, methyl ester [ACD/Index Name]
5-Hydroxy-2-(3-méthyl-5-oxotétrahydro-2-furanyl)-4-oxo-6-(7,10,14-trihydroxy-13-méthyl-9,15-dioxo-2,16-dioxatétracyclo[9.3.2.01,10.03,8]hexadéca-3,5,7-trién-6-yl)-2-chromanecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-hydroxy-2-(3-methyl-5-oxotetrahydro-2-furanyl)-4-oxo-6-(7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3,5,7-trien-6-yl)-2-chromanecarboxylate [ACD/IUPAC Name]
Methyl-5-hydroxy-2-(3-methyl-5-oxotetrahydro-2-furanyl)-4-oxo-6-(7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.01,10.03,8]hexadeca-3,5,7-trien-6-yl)-2-chromancarboxylat [German] [ACD/IUPAC Name]
Ergoxanthin

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

Density: 1.7±0.1 g/cm3
Boiling Point: 947.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.4±3.0 kJ/mol
Flash Point: 311.8±27.8 °C
Index of Refraction: 1.712
Molar Refractivity: 144.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 29.42
ACD/KOC (pH 5.5): 352.53
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.52
Polar Surface Area: 212 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 95.7±5.0 dyne/cm
Molar Volume: 369.2±5.0 cm3

Click to predict properties on the Chemicalize site


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