ChemSpider 2D Image | (6aR,9R,10aR)-9-(Hydroxymethyl)-6,6-dimethyl-3-[2-(~2~H_3_)methyl(1,1,1-~2~H_3_)-2-octanyl]-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol | C25H34D6O3

(6aR,9R,10aR)-9-(Hydroxymethyl)-6,6-dimethyl-3-[2-(2H3)methyl(1,1,1-2H3)-2-octanyl]-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol

  • Molecular FormulaC25H34D6O3
  • Average mass394.620 Da
  • Monoisotopic mass394.335419 Da
  • ChemSpider ID48060640

  • defined stereocentres - 3 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(6aR,9R,10aR)-9-(Hydroxymethyl)-6,6-dimethyl-3-[2-(2H3)methyl(1,1,1-2H3)-2-octanyl]-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol [German] [ACD/IUPAC Name]
(6aR,9R,10aR)-9-(Hydroxymethyl)-6,6-dimethyl-3-[2-(2H3)methyl(1,1,1-2H3)-2-octanyl]-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-1-ol [ACD/IUPAC Name]
(6aR,9R,10aR)-9-(Hydroxyméthyl)-6,6-diméthyl-3-[2-(2H3)méthyl(1,1,1-2H3)-2-octanyl]-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromén-1-ol [French] [ACD/IUPAC Name]
6H-Dibenzo[b,d]pyran-9-methanol, 3-[1,1-di(methyl-d3)heptyl]-6a,7,8,9,10,10a-hexahydro-1-hydroxy-6,6-dimethyl-, (6aR,9R,10aR)- [ACD/Index Name]
(6aR,9R,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-[1,1,1-trideuterio-2-(trideuteriomethyl)octan-2-yl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
1346598-32-0 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 472.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 239.4±28.7 °C
Index of Refraction: 1.514
Molar Refractivity: 115.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 7.74
ACD/BCF (pH 5.5): 449624.19
ACD/KOC (pH 5.5): 387147.38
ACD/LogD (pH 7.4): 7.74
ACD/BCF (pH 7.4): 447985.25
ACD/KOC (pH 7.4): 385736.16
Polar Surface Area: 50 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 383.9±3.0 cm3

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