ChemSpider 2D Image | O-2113 | C25H39NO4S

O-2113

  • Molecular FormulaC25H39NO4S
  • Average mass449.647 Da
  • Monoisotopic mass449.259979 Da
  • ChemSpider ID26333261

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6aR,10aR)-3-(1-ethanesulfonylamino-5-methyl-hexan-5-yl)-6a,7,10,10a-tetrahydro-6,6,9-trimethyl-6H-dibenzo[b,d]pyran
Ethanesulfonamide, N-[5-methyl-5-[(6aR,10aR)-6a,7,10,10a-tetrahydro-1-hydroxy-6,6,9-trimethyl-6H-dibenzo[b,d]pyran-3-yl]hexyl]- [ACD/Index Name]
N-{5-[(6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-5-methylhexyl}ethanesulfonamide [ACD/IUPAC Name]
N-{5-[(6aR,10aR)-1-Hydroxy-6,6,9-triméthyl-6a,7,10,10a-tétrahydro-6H-benzo[c]chromén-3-yl]-5-méthylhexyl}éthanesulfonamide [French] [ACD/IUPAC Name]
N-{5-[(6aR,10aR)-1-Hydroxy-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-3-yl]-5-methylhexyl}ethansulfonamid [German] [ACD/IUPAC Name]
O-2113 [Wiki]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 538.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 279.4±32.9 °C
Index of Refraction: 1.532
Molar Refractivity: 126.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 20878.32
ACD/KOC (pH 5.5): 43014.80
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 20794.88
ACD/KOC (pH 7.4): 42842.90
Polar Surface Area: 84 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 406.5±3.0 cm3

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