ChemSpider 2D Image | Alisiaquinone B | C22H22O6

Alisiaquinone B

  • Molecular FormulaC22H22O6
  • Average mass382.406 Da
  • Monoisotopic mass382.141632 Da
  • ChemSpider ID23330104

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,5aR,12bS,12cS)-5a-Hydroxy-9-methoxy-3a,12b-dimethyl-2,3,3a,4,12b,12c-hexahydro-1H-tetrapheno[5,4-bc]furan-6,8,11(5aH)-trion [German] [ACD/IUPAC Name]
(3aS,5aR,12bS,12cS)-5a-Hydroxy-9-methoxy-3a,12b-dimethyl-2,3,3a,4,12b,12c-hexahydro-1H-tetrapheno[5,4-bc]furan-6,8,11(5aH)-trione [ACD/IUPAC Name]
(3aS,5aR,12bS,12cS)-5a-Hydroxy-9-méthoxy-3a,12b-diméthyl-2,3,3a,4,12b,12c-hexahydro-1H-tétraphéno[5,4-bc]furane-6,8,11(5aH)-trione [French] [ACD/IUPAC Name]
1H-Benzo[6,7]phenanthro[10,1-bc]furan-6,8,11(5aH)-trione, 2,3,3a,4,12b,12c-hexahydro-5a-hydroxy-9-methoxy-3a,12b-dimethyl-, (3aS,5aR,12bS,12cS)- [ACD/Index Name]
Alisiaquinone B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL471298/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 624.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.3±3.0 kJ/mol
Flash Point: 223.3±25.0 °C
Index of Refraction: 1.642
Molar Refractivity: 97.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.35
ACD/KOC (pH 5.5): 1008.82
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.29
ACD/KOC (pH 7.4): 1008.32
Polar Surface Area: 90 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 270.5±5.0 cm3

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