ChemSpider 2D Image | 1-[(1R,2S,5R,7S)-1-{2-[(3R,6R,7R,9aR)-3-Hydroxy-2,2,6,7-tetramethyl-2,3,4,6,7,8,9,9a-octahydro-1-benzoxepin-6-yl]ethyl}-2,7-dimethyl-6-oxabicyclo[3.1.1]hept-7-yl]-4-methyl-3-pentanone | C30H50O4

1-[(1R,2S,5R,7S)-1-{2-[(3R,6R,7R,9aR)-3-Hydroxy-2,2,6,7-tetramethyl-2,3,4,6,7,8,9,9a-octahydro-1-benzoxepin-6-yl]ethyl}-2,7-dimethyl-6-oxabicyclo[3.1.1]hept-7-yl]-4-methyl-3-pentanone

  • Molecular FormulaC30H50O4
  • Average mass474.716 Da
  • Monoisotopic mass474.370911 Da
  • ChemSpider ID57641916
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

1-[(1R,2S,5R,7S)-1-{2-[(3R,6R,7R,9aR)-3-Hydroxy-2,2,6,7-tetramethyl-2,3,4,6,7,8,9,9a-octahydro-1-benzoxepin-6-yl]ethyl}-2,7-dimethyl-6-oxabicyclo[3.1.1]hept-7-yl]-4-methyl-3-pentanon [German] [ACD/IUPAC Name]
1-[(1R,2S,5R,7S)-1-{2-[(3R,6R,7R,9aR)-3-Hydroxy-2,2,6,7-tetramethyl-2,3,4,6,7,8,9,9a-octahydro-1-benzoxepin-6-yl]ethyl}-2,7-dimethyl-6-oxabicyclo[3.1.1]hept-7-yl]-4-methyl-3-pentanone [ACD/IUPAC Name]
1-[(1R,2S,5R,7S)-1-{2-[(3R,6R,7R,9aR)-3-Hydroxy-2,2,6,7-tétraméthyl-2,3,4,6,7,8,9,9a-octahydro-1-benzoxépin-6-yl]éthyl}-2,7-diméthyl-6-oxabicyclo[3.1.1]hept-7-yl]-4-méthyl-3-pentanone [French] [ACD/IUPAC Name]
3-Pentanone, 1-[(1R,2S,5R,7S)-2,7-dimethyl-1-[2-[(3R,6R,7R,9aR)-2,3,4,6,7,8,9,9a-octahydro-3-hydroxy-2,2,6,7-tetramethyl-1-benzoxepin-6-yl]ethyl]-6-oxabicyclo[3.1.1]hept-7-yl]-4-methyl- [ACD/Index Name]
917964-36-4 [RN]
sodwanone W

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.3±6.0 kJ/mol
Flash Point: 172.5±19.4 °C
Index of Refraction: 1.525
Molar Refractivity: 137.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32615.49
ACD/KOC (pH 5.5): 59196.10
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32615.49
ACD/KOC (pH 7.4): 59196.10
Polar Surface Area: 56 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 448.8±5.0 cm3

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