ChemSpider 2D Image | (6aS,6bS,12bS)-3,9,12b-Trihydroxy-5,6,6a,6b,7,12b-hexahydrobenzo[j]fluoranthene-4,8-dione | C20H16O5

(6aS,6bS,12bS)-3,9,12b-Trihydroxy-5,6,6a,6b,7,12b-hexahydrobenzo[j]fluoranthene-4,8-dione

  • Molecular FormulaC20H16O5
  • Average mass336.338 Da
  • Monoisotopic mass336.099762 Da
  • ChemSpider ID23278436

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6aS,6bS,12bS)-3,9,12b-Trihydroxy-5,6,6a,6b,7,12b-hexahydrobenzo[j]fluoranthen-4,8-dion [German] [ACD/IUPAC Name]
(6aS,6bS,12bS)-3,9,12b-Trihydroxy-5,6,6a,6b,7,12b-hexahydrobenzo[j]fluoranthene-4,8-dione [ACD/IUPAC Name]
(6aS,6bS,12bS)-3,9,12b-Trihydroxy-5,6,6a,6b,7,12b-hexahydrobenzo[j]fluoranthène-4,8-dione [French] [ACD/IUPAC Name]
Benzo[j]fluoranthene-4,8-dione, 5,6,6a,6b,7,12b-hexahydro-3,9,12b-trihydroxy-, (6aS,6bS,12bS)- [ACD/Index Name]
daldinone C
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL375524/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 643.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 356.8±28.0 °C
Index of Refraction: 1.760
Molar Refractivity: 87.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.54
ACD/KOC (pH 5.5): 1281.96
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 109.35
ACD/KOC (pH 7.4): 907.08
Polar Surface Area: 95 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 88.0±3.0 dyne/cm
Molar Volume: 213.6±3.0 cm3

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