ChemSpider 2D Image | Trimethyl (5R,5aR,7aR,11aR,13aR)-5-hydroxy-5,5a,6,7,12,13-hexahydro-4H,10H-[1,3]benzodioxolo[4,5-k]pyrrolo[3,2,1-mn][1,8]phenanthroline-4,5,7a(11aH)-tricarboxylate | C25H28N2O9

Trimethyl (5R,5aR,7aR,11aR,13aR)-5-hydroxy-5,5a,6,7,12,13-hexahydro-4H,10H-[1,3]benzodioxolo[4,5-k]pyrrolo[3,2,1-mn][1,8]phenanthroline-4,5,7a(11aH)-tricarboxylate

  • Molecular FormulaC25H28N2O9
  • Average mass500.498 Da
  • Monoisotopic mass500.179474 Da
  • ChemSpider ID21174993

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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(5R,5aR,7aR,11aR,13aR)-5-Hydroxy-5,5a,6,7,12,13-hexahydro-4H,10H-[1,3]benzodioxolo[4,5-k]pyrrolo[3,2,1-mn][1,8]phénanthroline-4,5,7a(11aH)-tricarboxylate de triméthyle [French] [ACD/IUPAC Name]
4H,10H-1,3-Benzodioxolo[4,5-k]pyrrolo[3,2,1-mn][1,8]phenanthroline-4,5,7a(11aH)-tricarboxylic acid, 5,5a,6,7,12,13-hexahydro-5-hydroxy-, trimethyl ester, (5R,5aR,7aR,11aR,13aR)- [ACD/Index Name]
Trimethyl (5R,5aR,7aR,11aR,13aR)-5-hydroxy-5,5a,6,7,12,13-hexahydro-4H,10H-[1,3]benzodioxolo[4,5-k]pyrrolo[3,2,1-mn][1,8]phenanthroline-4,5,7a(11aH)-tricarboxylate [ACD/IUPAC Name]
Trimethyl-(5R,5aR,7aR,11aR,13aR)-5-hydroxy-5,5a,6,7,12,13-hexahydro-4H,10H-[1,3]benzodioxolo[4,5-k]pyrrolo[3,2,1-mn][1,8]phenanthrolin-4,5,7a(11aH)-tricarboxylat [German] [ACD/IUPAC Name]
mersinine A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 615.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.0±3.0 kJ/mol
Flash Point: 325.9±31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 10.41
ACD/KOC (pH 5.5): 143.81
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.30
ACD/KOC (pH 7.4): 349.68
Polar Surface Area: 124 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 73.9±5.0 dyne/cm
Molar Volume: 331.3±5.0 cm3

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