ChemSpider 2D Image | (3R,10aS)-3,4a-Dichloro-10a-{[(1R,3S)-3-chloro-2,2-dimethyl-6-methylenecyclohexyl]methyl}-6,8-dihydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromene-5,10-dione | C25H29Cl3O5

(3R,10aS)-3,4a-Dichloro-10a-{[(1R,3S)-3-chloro-2,2-dimethyl-6-methylenecyclohexyl]methyl}-6,8-dihydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromene-5,10-dione

  • Molecular FormulaC25H29Cl3O5
  • Average mass515.854 Da
  • Monoisotopic mass514.108032 Da
  • ChemSpider ID8634594

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(3R,10aS)-3,4a-Dichlor-10a-{[(1R,3S)-3-chlor-2,2-dimethyl-6-methylencyclohexyl]methyl}-6,8-dihydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromen-5,10-dion [German] [ACD/IUPAC Name]
(3R,10aS)-3,4a-Dichloro-10a-{[(1R,3S)-3-chloro-2,2-dimethyl-6-methylenecyclohexyl]methyl}-6,8-dihydroxy-2,2-dimethyl-3,4,4a,10a-tetrahydro-2H-benzo[g]chromene-5,10-dione [ACD/IUPAC Name]
(3R,10aS)-3,4a-Dichloro-10a-{[(1R,3S)-3-chloro-2,2-diméthyl-6-méthylènecyclohexyl]méthyl}-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-[[(1R,3S)-3-chloro-2,2-dimethyl-6-methylenecyclohexyl]methyl]-3,4,4a,10a-tetrahydro-6,8-dihydroxy-2,2-dimethyl-, (3R,10aS)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 670.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 359.5±31.5 °C
Index of Refraction: 1.607
Molar Refractivity: 127.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 8.28
ACD/LogD (pH 5.5): 7.65
ACD/BCF (pH 5.5): 358823.28
ACD/KOC (pH 5.5): 306504.84
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 13291.57
ACD/KOC (pH 7.4): 11353.58
Polar Surface Area: 84 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 369.5±5.0 cm3

Click to predict properties on the Chemicalize site


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