ChemSpider 2D Image | (1S,2R,4R,5S,8S)-1,1',4,5,5',8-Hexahydroxy-3',7'-dimethyl-1,2,3,4,5,6,7,8-octahydro-2,2'-bianthracene-9,9',10,10'-tetrone | C30H26O10

(1S,2R,4R,5S,8S)-1,1',4,5,5',8-Hexahydroxy-3',7'-dimethyl-1,2,3,4,5,6,7,8-octahydro-2,2'-bianthracene-9,9',10,10'-tetrone

  • Molecular FormulaC30H26O10
  • Average mass546.521 Da
  • Monoisotopic mass546.152588 Da
  • ChemSpider ID23342342

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,4R,5S,8S)-1,1',4,5,5',8-Hexahydroxy-3',7'-dimethyl-1,2,3,4,5,6,7,8-octahydro-2,2'-bianthracen-9,9',10,10'-tetron [German] [ACD/IUPAC Name]
(1S,2R,4R,5S,8S)-1,1',4,5,5',8-Hexahydroxy-3',7'-dimethyl-1,2,3,4,5,6,7,8-octahydro-2,2'-bianthracene-9,9',10,10'-tetrone [ACD/IUPAC Name]
(1S,2R,4R,5S,8S)-1,1',4,5,5',8-Hexahydroxy-3',7'-diméthyl-1,2,3,4,5,6,7,8-octahydro-2,2'-bianthracène-9,9',10,10'-tétrone [French] [ACD/IUPAC Name]
[2,2'-Bianthracene]-9,9',10,10'-tetrone, 1,2,3,4,5,6,7,8-octahydro-1,1',4,5,5',8-hexahydroxy-3',7'-dimethyl-, (1S,2R,4R,5S,8S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL453744/
phaeosphenone

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

Density: 1.7±0.1 g/cm3
Boiling Point: 871.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.7±3.0 kJ/mol
Flash Point: 494.8±30.8 °C
Index of Refraction: 1.772
Molar Refractivity: 135.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 4
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 465.65
ACD/KOC (pH 5.5): 2666.38
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 10.79
ACD/KOC (pH 7.4): 61.79
Polar Surface Area: 190 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 106.1±5.0 dyne/cm
Molar Volume: 324.4±5.0 cm3

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