ChemSpider 2D Image | (5R,5aR,8aS,9S)-5-[4-Hydroxy-5-methoxy-3-oxo-4-(2-oxopropyl)-1,5-cyclohexadien-1-yl]-9-[isopropyl(nitroso)amino]-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one | C26H28N2O9

(5R,5aR,8aS,9S)-5-[4-Hydroxy-5-methoxy-3-oxo-4-(2-oxopropyl)-1,5-cyclohexadien-1-yl]-9-[isopropyl(nitroso)amino]-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one

  • Molecular FormulaC26H28N2O9
  • Average mass512.508 Da
  • Monoisotopic mass512.179504 Da
  • ChemSpider ID8567121

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(5R,5aR,8aS,9S)-5-[4-Hydroxy-5-methoxy-3-oxo-4-(2-oxopropyl)-1,5-cyclohexadien-1-yl]-9-[isopropyl(nitroso)amino]-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-on [German] [ACD/IUPAC Name]
(5R,5aR,8aS,9S)-5-[4-Hydroxy-5-methoxy-3-oxo-4-(2-oxopropyl)-1,5-cyclohexadien-1-yl]-9-[isopropyl(nitroso)amino]-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one [ACD/IUPAC Name]
(5R,5aR,8aS,9S)-5-[4-Hydroxy-5-méthoxy-3-oxo-4-(2-oxopropyl)-1,5-cyclohexadién-1-yl]-9-[isopropyl(nitroso)amino]-5,8,8a,9-tétrahydrofuro[3',4':6,7]naphto[2,3-d][1,3]dioxol-6(5aH)-one [French] [ACD/IUPAC Name]
Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-[4-hydroxy-5-methoxy-3-oxo-4-(2-oxopropyl)-1,5-cyclohexadien-1-yl]-9-[(1-methylethyl)nitrosoamino]-, (5R,5aR,8aS,9S)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 762.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.6±3.0 kJ/mol
Flash Point: 415.2±32.9 °C
Index of Refraction: 1.671
Molar Refractivity: 126.2±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 3.46
ACD/KOC (pH 5.5): 84.66
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.46
ACD/KOC (pH 7.4): 84.50
Polar Surface Area: 141 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 337.7±7.0 cm3

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