ChemSpider 2D Image | isochromophilone D | C25H31ClO6

isochromophilone D

  • Molecular FormulaC25H31ClO6
  • Average mass462.963 Da
  • Monoisotopic mass462.180908 Da
  • ChemSpider ID65323284

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(6aR,8R,9R,9aS)-5-Chloro-3-[(1E,3E,5S)-3,5-diméthyl-1,3-heptadién-1-yl]-8-méthoxy-6a,8-diméthyl-6-oxo-6a,8,9,9a-tétrahydro-6H-furo[2,3-h]isochromène-9-carboxylate de méthyle [French] [ACD/IUPAC Name]
6H-Furo[2,3-h]-2-benzopyran-9-carboxylic acid, 5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-6a,8,9,9a-tetrahydro-8-methoxy-6a,8-dimethyl-6-oxo-, methyl ester, (6aR,8R,9R,9aS)- [ACD/Index Name]
isochromophilone D
Methyl (6aR,8R,9R,9aS)-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-8-methoxy-6a,8-dimethyl-6-oxo-6a,8,9,9a-tetrahydro-6H-furo[2,3-h]isochromene-9-carboxylate [ACD/IUPAC Name]
Methyl-(6aR,8R,9R,9aS)-5-chlor-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-8-methoxy-6a,8-dimethyl-6-oxo-6a,8,9,9a-tetrahydro-6H-furo[2,3-h]isochromen-9-carboxylat [German] [ACD/IUPAC 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: 540.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 168.4±29.1 °C
Index of Refraction: 1.556
Molar Refractivity: 122.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 652.49
ACD/KOC (pH 5.5): 3599.77
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 652.49
ACD/KOC (pH 7.4): 3599.77
Polar Surface Area: 71 Å2
Polarizability: 48.4±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 379.9±5.0 cm3

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