ChemSpider 2D Image | 3-{[(1R,2R,4aS,6R,8aR)-2,6-Dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]carbonyl}-4-hydroxy-5-[(1R,2S,5R,6R)-5-hydroxy-2-methoxy-7-oxabicyclo[4.1.0]hept-2-yl]-2(1H)-pyridinone | C25H33NO6

3-{[(1R,2R,4aS,6R,8aR)-2,6-Dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]carbonyl}-4-hydroxy-5-[(1R,2S,5R,6R)-5-hydroxy-2-methoxy-7-oxabicyclo[4.1.0]hept-2-yl]-2(1H)-pyridinone

  • Molecular FormulaC25H33NO6
  • Average mass443.533 Da
  • Monoisotopic mass443.230774 Da
  • ChemSpider ID35516769

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2(1H)-Pyridinone, 4-hydroxy-5-[(1R,2S,5R,6R)-5-hydroxy-2-methoxy-7-oxabicyclo[4.1.0]hept-2-yl]-3-[[(1R,2R,4aS,6R,8aR)-1,2,4a,5,6,7,8,8a-octahydro-2,6-dimethyl-1-naphthalenyl]carbonyl]- [ACD/Index Name]
3-{[(1R,2R,4aS,6R,8aR)-2,6-Diméthyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphtalényl]carbonyl}-4-hydroxy-5-[(1R,2S,5R,6R)-5-hydroxy-2-méthoxy-7-oxabicyclo[4.1.0]hept-2-yl]-2(1H)-pyridinone [French] [ACD/IUPAC Name]
3-{[(1R,2R,4aS,6R,8aR)-2,6-Dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]carbonyl}-4-hydroxy-5-[(1R,2S,5R,6R)-5-hydroxy-2-methoxy-7-oxabicyclo[4.1.0]hept-2-yl]-2(1H)-pyridinone [ACD/IUPAC Name]
3-{[(1R,2R,4aS,6R,8aR)-2,6-Dimethyl-1,2,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]carbonyl}-4-hydroxy-5-[(1R,2S,5R,6R)-5-hydroxy-2-methoxy-7-oxabicyclo[4.1.0]hept-2-yl]-2(1H)-pyridinon [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 644.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.9±6.0 kJ/mol
Flash Point: 343.4±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 5.27
ACD/KOC (pH 5.5): 64.56
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.08
Polar Surface Area: 108 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 337.3±5.0 cm3

Click to predict properties on the Chemicalize site


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