ChemSpider 2D Image | (3aS,7aR)-5-(2-Hydroxy-2-methylpropyl)-6-{[(2R)-6-methoxy-2,8-dimethyl-2H-chromen-2-yl]methyl}-3a,7a-dimethyl-1,2,3,3a,7,7a-hexahydro-4H-inden-4-one | C28H38O4

(3aS,7aR)-5-(2-Hydroxy-2-methylpropyl)-6-{[(2R)-6-methoxy-2,8-dimethyl-2H-chromen-2-yl]methyl}-3a,7a-dimethyl-1,2,3,3a,7,7a-hexahydro-4H-inden-4-one

  • Molecular FormulaC28H38O4
  • Average mass438.599 Da
  • Monoisotopic mass438.277008 Da
  • ChemSpider ID24638363

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aS,7aR)-5-(2-Hydroxy-2-methylpropyl)-6-{[(2R)-6-methoxy-2,8-dimethyl-2H-chromen-2-yl]methyl}-3a,7a-dimethyl-1,2,3,3a,7,7a-hexahydro-4H-inden-4-on [German] [ACD/IUPAC Name]
(3aS,7aR)-5-(2-Hydroxy-2-methylpropyl)-6-{[(2R)-6-methoxy-2,8-dimethyl-2H-chromen-2-yl]methyl}-3a,7a-dimethyl-1,2,3,3a,7,7a-hexahydro-4H-inden-4-one [ACD/IUPAC Name]
(3aS,7aR)-5-(2-Hydroxy-2-méthylpropyl)-6-{[(2R)-6-méthoxy-2,8-diméthyl-2H-chromén-2-yl]méthyl}-3a,7a-diméthyl-1,2,3,3a,7,7a-hexahydro-4H-indén-4-one [French] [ACD/IUPAC Name]
4H-Inden-4-one, 1,2,3,3a,7,7a-hexahydro-5-(2-hydroxy-2-methylpropyl)-6-[[(2R)-6-methoxy-2,8-dimethyl-2H-1-benzopyran-2-yl]methyl]-3a,7a-dimethyl-, (3aS,7aR)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 558.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 179.0±23.6 °C
Index of Refraction: 1.553
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 6.18
ACD/BCF (pH 5.5): 29096.42
ACD/KOC (pH 5.5): 54550.74
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29096.42
ACD/KOC (pH 7.4): 54550.74
Polar Surface Area: 56 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 397.0±3.0 cm3

Click to predict properties on the Chemicalize site


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