ChemSpider 2D Image | siphonellinol C-23-hydroperoxide | C30H52O6

siphonellinol C-23-hydroperoxide

  • Molecular FormulaC30H52O6
  • Average mass508.730 Da
  • Monoisotopic mass508.376404 Da
  • ChemSpider ID24622199
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres


More details:






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

1-Benzoxepin-3,7-diol, decahydro-6-[2-[6-[(2E)-4-hydroperoxy-4-methyl-2-penten-1-yl]-5-hydroxy-2,6-dimethyl-1-cyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl- [ACD/Index Name]
6-(2-{6-[(2E)-4-Hydroperoxy-4-methyl-2-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-[(2E)-4-Hydroperoxy-4-methyl-2-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-[(2E)-4-Hydroperoxy-4-méthyl-2-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 C-23-hydroperoxide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 630.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.9±6.0 kJ/mol
Flash Point: 335.3±31.5 °C
Index of Refraction: 1.514
Molar Refractivity: 144.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17685.57
ACD/KOC (pH 5.5): 38197.30
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17685.26
ACD/KOC (pH 7.4): 38196.63
Polar Surface Area: 99 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 478.6±3.0 cm3

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