Found 1 result

Search term: JCIYJYHFBBXSBF-HMXCVIKNSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (6aR,9R,10aR)-9-(Hydroxymethyl)-3-(8-isothiocyanato-2-methyl-2-octanyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol | C26H39NO3S

(6aR,9R,10aR)-9-(Hydroxymethyl)-3-(8-isothiocyanato-2-methyl-2-octanyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol

  • Molecular FormulaC26H39NO3S
  • Average mass445.658 Da
  • Monoisotopic mass445.265076 Da
  • ChemSpider ID129301055

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6aR,9R,10aR)-9-(Hydroxymethyl)-3-(8-isothiocyanato-2-methyl-2-octanyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
(6aR,9R,10aR)-9-(Hydroxymethyl)-3-(8-isothiocyanato-2-methyl-2-octanyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
(6aR,9R,10aR)-9-(Hydroxyméthyl)-3-(8-isothiocyanato-2-méthyl-2-octanyl)-6,6-diméthyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-9-methanol, 6a,7,8,9,10,10a-hexahydro-1-hydroxy-3-(7-isothiocyanato-1,1-dimethylheptyl)-6,6-dimethyl-, (6aR,9R,10aR)- [ACD/Index Name]
AM841

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

Density: 1.2±0.1 g/cm3
Boiling Point: 556.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 290.4±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 128.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 7.62
ACD/BCF (pH 5.5): 361240.53
ACD/KOC (pH 5.5): 331007.88
ACD/LogD (pH 7.4): 7.61
ACD/BCF (pH 7.4): 360076.72
ACD/KOC (pH 7.4): 329941.47
Polar Surface Area: 94 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 39.9±7.0 dyne/cm
Molar Volume: 387.0±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement