ChemSpider 2D Image | Bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyloctahydro-1H-cyclopenta[c]pyridin-6-yl] 2,4-bis(4-hydroxy-3-methoxyphenyl)-1,3-cyclobutanedicarboxylate | C42H58N2O8

Bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyloctahydro-1H-cyclopenta[c]pyridin-6-yl] 2,4-bis(4-hydroxy-3-methoxyphenyl)-1,3-cyclobutanedicarboxylate

  • Molecular FormulaC42H58N2O8
  • Average mass718.919 Da
  • Monoisotopic mass718.419312 Da
  • ChemSpider ID24712075
  • defined stereocentres - 14 of 14 defined stereocentres


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1,3-Cyclobutanedicarboxylic acid, 2,4-bis(4-hydroxy-3-methoxyphenyl)-, bis[(4R,4aS,6R,7S,7aR)-octahydro-2,4,7-trimethyl-1H-cyclopenta[c]pyridin-6-yl] ester [ACD/Index Name]
2,4-Bis(4-hydroxy-3-méthoxyphényl)-1,3-cyclobutanedicarboxylate de bis[(4R,4aS,6R,7S,7aR)-2,4,7-triméthyloctahydro-1H-cyclopenta[c]pyridin-6-yle] [French] [ACD/IUPAC Name]
Bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyloctahydro-1H-cyclopenta[c]pyridin-6-yl] 2,4-bis(4-hydroxy-3-methoxyphenyl)-1,3-cyclobutanedicarboxylate [ACD/IUPAC Name]
Bis[(4R,4aS,6R,7S,7aR)-2,4,7-trimethyloctahydro-1H-cyclopenta[c]pyridin-6-yl]-2,4-bis(4-hydroxy-3-methoxyphenyl)-1,3-cyclobutandicarboxylat [German] [ACD/IUPAC Name]
()-incarvillateine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 778.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.2±3.0 kJ/mol
Flash Point: 424.5±32.9 °C
Index of Refraction: 1.608
Molar Refractivity: 197.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 3.44
ACD/KOC (pH 5.5): 5.76
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 5.58
ACD/KOC (pH 7.4): 9.35
Polar Surface Area: 118 Å2
Polarizability: 78.4±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 572.5±5.0 cm3

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