ChemSpider 2D Image | (3R,4R,6R,9R)-3-[(Benzoyloxy)methyl]-9-ethyl-1,7-dioxaspiro[5.5]undec-4-yl 3,5-dinitrobenzoate | C26H28N2O10

(3R,4R,6R,9R)-3-[(Benzoyloxy)methyl]-9-ethyl-1,7-dioxaspiro[5.5]undec-4-yl 3,5-dinitrobenzoate

  • Molecular FormulaC26H28N2O10
  • Average mass528.508 Da
  • Monoisotopic mass528.174377 Da
  • ChemSpider ID9988066

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,4R,6R,9R)-3-[(Benzoyloxy)methyl]-9-ethyl-1,7-dioxaspiro[5.5]undec-4-yl 3,5-dinitrobenzoate [ACD/IUPAC Name]
(3R,4R,6R,9R)-3-[(Benzoyloxy)methyl]-9-ethyl-1,7-dioxaspiro[5.5]undec-4-yl-3,5-dinitrobenzoat [German] [ACD/IUPAC Name]
1,7-Dioxaspiro[5.5]undecane-3-methanol, 4-[(3,5-dinitrobenzoyl)oxy]-9-ethyl-, benzoate (ester), (3R,4R,6R,9R)- [ACD/Index Name]
3,5-Dinitrobenzoate de (3R,4R,6R,9R)-3-[(benzoyloxy)méthyl]-9-éthyl-1,7-dioxaspiro[5.5]undéc-4-yle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 657.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 239.9±33.5 °C
Index of Refraction: 1.603
Molar Refractivity: 131.4±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8647.19
ACD/KOC (pH 5.5): 22887.87
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8647.19
ACD/KOC (pH 7.4): 22887.87
Polar Surface Area: 163 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 382.6±5.0 cm3

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