ChemSpider 2D Image | ferruginene B, (rel)- | C22H30O4

ferruginene B, (rel)-

  • Molecular FormulaC22H30O4
  • Average mass358.471 Da
  • Monoisotopic mass358.214417 Da
  • ChemSpider ID26344105
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5aS,6S,9R,9aR)-9-[(4E)-6-Hydroxy-6-methyl-1,4-heptadien-2-yl]-3,6-dimethyl-5a,6,7,8,9,9a-hexahydrodibenzo[b,d]furan-1,6-diol [German] [ACD/IUPAC Name]
(5aS,6S,9R,9aR)-9-[(4E)-6-Hydroxy-6-methyl-1,4-heptadien-2-yl]-3,6-dimethyl-5a,6,7,8,9,9a-hexahydrodibenzo[b,d]furan-1,6-diol [ACD/IUPAC Name]
(5aS,6S,9R,9aR)-9-[(4E)-6-Hydroxy-6-méthyl-1,4-heptadién-2-yl]-3,6-diméthyl-5a,6,7,8,9,9a-hexahydrodibenzo[b,d]furane-1,6-diol [French] [ACD/IUPAC Name]
1,6-Dibenzofurandiol, 5a,6,7,8,9,9a-hexahydro-9-[(3E)-5-hydroxy-5-methyl-1-methylene-3-hexen-1-yl]-3,6-dimethyl-, (5aS,6S,9R,9aR)- [ACD/Index Name]
ferruginene B, (rel)-
Ferruginene B
rel-(5aS,6S,9R,9aR)-9-[(4E)-6-Hydroxy-6-methyl-1,4-heptadien-2-yl]-3,6-dimethyl-5a,6,7,8,9,9a-hexahydrodibenzo[b,d]furan-1,6-diol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 486.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 248.0±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 102.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 742.78
ACD/KOC (pH 5.5): 3949.65
ACD/LogD (pH 7.4): 4.08
ACD/BCF (pH 7.4): 739.83
ACD/KOC (pH 7.4): 3933.96
Polar Surface Area: 70 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 310.9±3.0 cm3

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