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Search term: JKSNJIROFMMOOT (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 6-{2-[6-(3-Hydroperoxy-4-methyl-4-penten-1-yl)-5-hydroxy-2,6-dimethyl-1-cyclohexen-1-yl]ethyl}-2,2,5a,7-tetramethyldecahydro-1-benzoxepine-3,7-diol | C30H52O6

6-{2-[6-(3-Hydroperoxy-4-methyl-4-penten-1-yl)-5-hydroxy-2,6-dimethyl-1-cyclohexen-1-yl]ethyl}-2,2,5a,7-tetramethyldecahydro-1-benzoxepine-3,7-diol

  • Molecular FormulaC30H52O6
  • Average mass508.730 Da
  • Monoisotopic mass508.376404 Da
  • ChemSpider ID24622601

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

1-Benzoxepin-3,7-diol, decahydro-6-[2-[6-(3-hydroperoxy-4-methyl-4-penten-1-yl)-5-hydroxy-2,6-dimethyl-1-cyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl- [ACD/Index Name]
6-{2-[6-(3-Hydroperoxy-4-methyl-4-penten-1-yl)-5-hydroxy-2,6-dimethyl-1-cyclohexen-1-yl]ethyl}-2,2,5a,7-tetramethyldecahydro-1-benzoxepin-3,7-diol [German] [ACD/IUPAC Name]
6-{2-[6-(3-Hydroperoxy-4-methyl-4-penten-1-yl)-5-hydroxy-2,6-dimethyl-1-cyclohexen-1-yl]ethyl}-2,2,5a,7-tetramethyldecahydro-1-benzoxepine-3,7-diol [ACD/IUPAC Name]
6-{2-[6-(3-Hydroperoxy-4-méthyl-4-pentén-1-yl)-5-hydroxy-2,6-diméthyl-1-cyclohexén-1-yl]éthyl}-2,2,5a,7-tétraméthyldécahydro-1-benzoxépine-3,7-diol [French] [ACD/IUPAC Name]
siphonellinol E

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

Density: 1.1±0.1 g/cm3
Boiling Point: 632.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.2±6.0 kJ/mol
Flash Point: 336.3±31.5 °C
Index of Refraction: 1.510
Molar Refractivity: 143.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 6.14
ACD/BCF (pH 5.5): 27563.68
ACD/KOC (pH 5.5): 52478.07
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 27559.78
ACD/KOC (pH 7.4): 52470.64
Polar Surface Area: 99 Å2
Polarizability: 57.0±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 480.2±3.0 cm3

Click to predict properties on the Chemicalize site


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