ChemSpider 2D Image | 3,8-Dihydroxy-4-(hydroxymethyl)-9-(methoxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid | C19H18O9

3,8-Dihydroxy-4-(hydroxymethyl)-9-(methoxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid

  • Molecular FormulaC19H18O9
  • Average mass390.341 Da
  • Monoisotopic mass390.095093 Da
  • ChemSpider ID29814226

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-4-(hydroxymethyl)-9-(methoxymethyl)-1,6-dimethyl-11-oxo- [ACD/Index Name]
3,8-Dihydroxy-4-(hydroxymethyl)-9-(methoxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-7-carbonsäure [German] [ACD/IUPAC Name]
3,8-Dihydroxy-4-(hydroxymethyl)-9-(methoxymethyl)-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid [ACD/IUPAC Name]
Acide 3,8-dihydroxy-4-(hydroxyméthyl)-9-(méthoxyméthyl)-1,6-diméthyl-11-oxo-11H-dibenzo[b,e][1,4]dioxépine-7-carboxylique [French] [ACD/IUPAC Name]
3,9-Dihydroxy-10-(hydroxymethyl)-4-(methoxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
Compound NP-014926

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

Density: 1.5±0.1 g/cm3
Boiling Point: 706.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 256.0±26.4 °C
Index of Refraction: 1.662
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 72.8±3.0 dyne/cm
Molar Volume: 257.3±3.0 cm3

Click to predict properties on the Chemicalize site


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