ChemSpider 2D Image | (3aR,5S,8aS)-3-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-3a,5,8a-trimethyl-5-(4-methyl-3-penten-1-yl)hexahydrooxepino[2,3-d][1,3]oxazol-2(3H)-one | C27H38N2O4

(3aR,5S,8aS)-3-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-3a,5,8a-trimethyl-5-(4-methyl-3-penten-1-yl)hexahydrooxepino[2,3-d][1,3]oxazol-2(3H)-one

  • Molecular FormulaC27H38N2O4
  • Average mass454.602 Da
  • Monoisotopic mass454.283173 Da
  • ChemSpider ID62611149

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3aR,5S,8aS)-3-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-3a,5,8a-trimethyl-5-(4-methyl-3-penten-1-yl)hexahydrooxepino[2,3-d][1,3]oxazol-2(3H)-on [German] [ACD/IUPAC Name]
(3aR,5S,8aS)-3-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-3a,5,8a-trimethyl-5-(4-methyl-3-penten-1-yl)hexahydrooxepino[2,3-d][1,3]oxazol-2(3H)-one [ACD/IUPAC Name]
(3aR,5S,8aS)-3-[2-(5-Méthoxy-1H-indol-3-yl)éthyl]-3a,5,8a-triméthyl-5-(4-méthyl-3-pentén-1-yl)hexahydrooxépino[2,3-d][1,3]oxazol-2(3H)-one [French] [ACD/IUPAC Name]
Oxepino[2,3-d]oxazol-2(3H)-one, hexahydro-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3a,5,8a-trimethyl-5-(4-methyl-3-penten-1-yl)-, (3aR,5S,8aS)- [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: 636.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 338.8±31.5 °C
Index of Refraction: 1.559
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.68
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 38754.54
ACD/KOC (pH 5.5): 66973.71
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 38754.54
ACD/KOC (pH 7.4): 66973.71
Polar Surface Area: 64 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 407.7±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement