ChemSpider 2D Image | 3,8-Dihydroxy-11-oxo-1,6-bis(2-oxoheptyl)-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid | C28H32O9

3,8-Dihydroxy-11-oxo-1,6-bis(2-oxoheptyl)-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid

  • Molecular FormulaC28H32O9
  • Average mass512.548 Da
  • Monoisotopic mass512.204651 Da
  • ChemSpider ID23279553

More details:

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

11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,8-dihydroxy-11-oxo-1,6-bis(2-oxoheptyl)- [ACD/Index Name]
3,8-Dihydroxy-11-oxo-1,6-bis(2-oxoheptyl)-11H-dibenzo[b,e][1,4]dioxepin-7-carbonsäure [German] [ACD/IUPAC Name]
3,8-Dihydroxy-11-oxo-1,6-bis(2-oxoheptyl)-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid [ACD/IUPAC Name]
Acide 3,8-dihydroxy-11-oxo-1,6-bis(2-oxoheptyl)-11H-dibenzo[b,e][1,4]dioxépine-7-carboxylique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL426543/
α-alectoronic acid
α-alectoronic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 742.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.6±3.0 kJ/mol
Flash Point: 244.9±26.4 °C
Index of Refraction: 1.587
Molar Refractivity: 133.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 20.54
ACD/KOC (pH 5.5): 40.10
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 11.51
ACD/KOC (pH 7.4): 22.46
Polar Surface Area: 147 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 396.7±3.0 cm3

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