ChemSpider 2D Image | (1R,2R,3R,4S)-3-[(1E,3E)-5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1,3-pentadien-1-yl]-2,3,4-trimethyl-5-oxocyclohexyl acetate | C25H31ClO6

(1R,2R,3R,4S)-3-[(1E,3E)-5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1,3-pentadien-1-yl]-2,3,4-trimethyl-5-oxocyclohexyl acetate

  • Molecular FormulaC25H31ClO6
  • Average mass462.963 Da
  • Monoisotopic mass462.180908 Da
  • ChemSpider ID113597643

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,2R,3R,4S)-3-[(1E,3E)-5-(3-Chlor-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1,3-pentadien-1-yl]-2,3,4-trimethyl-5-oxocyclohexyl-acetat [German] [ACD/IUPAC Name]
(1R,2R,3R,4S)-3-[(1E,3E)-5-(3-Chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1,3-pentadien-1-yl]-2,3,4-trimethyl-5-oxocyclohexyl acetate [ACD/IUPAC Name]
Acétate de (1R,2R,3R,4S)-3-[(1E,3E)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-méthylphényl)-3-méthyl-1,3-pentadién-1-yl]-2,3,4-triméthyl-5-oxocyclohexyle [French] [ACD/IUPAC Name]
Benzaldehyde, 3-[(2E,4E)-5-[(1R,2R,3R,6S)-3-(acetyloxy)-1,2,6-trimethyl-5-oxocyclohexyl]-3-methyl-2,4-pentadien-1-yl]-5-chloro-2,4-dihydroxy-6-methyl- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 597.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 315.2±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 122.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 10819.74
ACD/KOC (pH 5.5): 25623.19
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 789.78
ACD/KOC (pH 7.4): 1870.33
Polar Surface Area: 101 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 370.7±5.0 cm3

Click to predict properties on the Chemicalize site


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