ChemSpider 2D Image | 3,4,8-Trihydroxy-9-methyl-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid | C27H32O9

3,4,8-Trihydroxy-9-methyl-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid

  • Molecular FormulaC27H32O9
  • Average mass500.538 Da
  • Monoisotopic mass500.204620 Da
  • ChemSpider ID9412407

More details:






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

11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,4,8-trihydroxy-9-methyl-11-oxo-1-(2-oxoheptyl)-6-pentyl- [ACD/Index Name]
3,4,8-Trihydroxy-9-methyl-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepin-7-carbonsäure [German] [ACD/IUPAC Name]
3,4,8-Trihydroxy-9-methyl-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid [ACD/IUPAC Name]
Acide 3,4,8-trihydroxy-9-méthyl-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxépine-7-carboxylique [French] [ACD/IUPAC Name]
Oxyphysodic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 736.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.8±3.0 kJ/mol
Flash Point: 244.8±26.4 °C
Index of Refraction: 1.602
Molar Refractivity: 130.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.74
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 55.39
ACD/KOC (pH 5.5): 83.31
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 23.88
ACD/KOC (pH 7.4): 35.92
Polar Surface Area: 151 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 381.3±3.0 cm3

Click to predict properties on the Chemicalize site






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