ChemSpider 2D Image | (2S,3S,4S)-2-(3,4-Dihydroxy-4-methylpentyl)-3-{2-[(1S,2R,3S,6S,8R)-8-hydroxy-2,3,9,9-tetramethyl-7,10-dioxatricyclo[6.2.2.0~1,6~]dodec-2-yl]ethyl}-2,4-dimethylcyclohexanone | C30H52O6

(2S,3S,4S)-2-(3,4-Dihydroxy-4-methylpentyl)-3-{2-[(1S,2R,3S,6S,8R)-8-hydroxy-2,3,9,9-tetramethyl-7,10-dioxatricyclo[6.2.2.01,6]dodec-2-yl]ethyl}-2,4-dimethylcyclohexanone

  • Molecular FormulaC30H52O6
  • Average mass508.730 Da
  • Monoisotopic mass508.376404 Da
  • ChemSpider ID29212836

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(2S,3S,4S)-2-(3,4-Dihydroxy-4-methylpentyl)-3-{2-[(1S,2R,3S,6S,8R)-8-hydroxy-2,3,9,9-tetramethyl-7,10-dioxatricyclo[6.2.2.01,6]dodec-2-yl]ethyl}-2,4-dimethylcyclohexanon [German] [ACD/IUPAC Name]
(2S,3S,4S)-2-(3,4-Dihydroxy-4-methylpentyl)-3-{2-[(1S,2R,3S,6S,8R)-8-hydroxy-2,3,9,9-tetramethyl-7,10-dioxatricyclo[6.2.2.01,6]dodec-2-yl]ethyl}-2,4-dimethylcyclohexanone [ACD/IUPAC Name]
(2S,3S,4S)-2-(3,4-Dihydroxy-4-méthylpentyl)-3-{2-[(1S,2R,3S,6S,8R)-8-hydroxy-2,3,9,9-tétraméthyl-7,10-dioxatricyclo[6.2.2.01,6]dodéc-2-yl]éthyl}-2,4-diméthylcyclohexanone [French] [ACD/IUPAC Name]
Cyclohexanone, 2-(3,4-dihydroxy-4-methylpentyl)-3-[2-[(2R,4aS,5R,6S,8aS)-hexahydro-2-hydroxy-3,3,5,6-tetramethyl-5H-2,4a-ethano-1,4-benzodioxin-5-yl]ethyl]-2,4-dimethyl-, (2S,3S,4S)- [ACD/Index Name]
sodwanone N

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

Density: 1.1±0.1 g/cm3
Boiling Point: 625.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 106.1±6.0 kJ/mol
Flash Point: 194.0±23.6 °C
Index of Refraction: 1.538
Molar Refractivity: 140.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1595.50
ACD/KOC (pH 5.5): 6827.02
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1595.49
ACD/KOC (pH 7.4): 6826.98
Polar Surface Area: 96 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 450.3±5.0 cm3

Click to predict properties on the Chemicalize site


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