ChemSpider 2D Image | (3S,4aS,10aR)-3,4a-Dichloro-10a-[(2Z)-3,7-dimethyl-2,6-octadien-1-yl]-6,8-dihydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromene-5,10-dione | C25H30Cl2O5

(3S,4aS,10aR)-3,4a-Dichloro-10a-[(2Z)-3,7-dimethyl-2,6-octadien-1-yl]-6,8-dihydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromene-5,10-dione

  • Molecular FormulaC25H30Cl2O5
  • Average mass481.409 Da
  • Monoisotopic mass480.147034 Da
  • ChemSpider ID62549109

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,4aS,10aR)-3,4a-Dichlor-10a-[(2Z)-3,7-dimethyl-2,6-octadien-1-yl]-6,8-dihydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromen-5,10-dion [German] [ACD/IUPAC Name]
(3S,4aS,10aR)-3,4a-Dichloro-10a-[(2Z)-3,7-dimethyl-2,6-octadien-1-yl]-6,8-dihydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromene-5,10-dione [ACD/IUPAC Name]
(3S,4aS,10aR)-3,4a-Dichloro-10a-[(2Z)-3,7-diméthyl-2,6-octadién-1-yl]-6,8-dihydroxy-2,2-diméthyl-3,4,4a,10a-tétrahydro-2H-benzo[g]chromène-5,10-dione [French] [ACD/IUPAC Name]
2H-Naphtho[2,3-b]pyran-5,10-dione, 3,4a-dichloro-10a-[(2Z)-3,7-dimethyl-2,6-octadien-1-yl]-3,4,4a,10a-tetrahydro-6,8-dihydroxy-2,2-dimethyl-, (3S,4aS,10aR)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 642.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 342.4±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 124.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.67
ACD/LogD (pH 5.5): 7.94
ACD/BCF (pH 5.5): 598890.06
ACD/KOC (pH 5.5): 441252.97
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 21412.91
ACD/KOC (pH 7.4): 15776.70
Polar Surface Area: 84 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 366.6±5.0 cm3

Click to predict properties on the Chemicalize site


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