ChemSpider 2D Image | (6aR,8S,9S,9aS)-9-Acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-8-methoxy-6a,8-dimethyl-6a,8,9,9a-tetrahydro-6H-furo[2,3-h]isochromen-6-one | C25H31ClO5

(6aR,8S,9S,9aS)-9-Acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-8-methoxy-6a,8-dimethyl-6a,8,9,9a-tetrahydro-6H-furo[2,3-h]isochromen-6-one

  • Molecular FormulaC25H31ClO5
  • Average mass446.964 Da
  • Monoisotopic mass446.186005 Da
  • ChemSpider ID78439052

  • 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,8S,9S,9aS)-9-Acetyl-5-chlor-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-8-methoxy-6a,8-dimethyl-6a,8,9,9a-tetrahydro-6H-furo[2,3-h]isochromen-6-on [German] [ACD/IUPAC Name]
(6aR,8S,9S,9aS)-9-Acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-8-methoxy-6a,8-dimethyl-6a,8,9,9a-tetrahydro-6H-furo[2,3-h]isochromen-6-one [ACD/IUPAC Name]
(6aR,8S,9S,9aS)-9-Acétyl-5-chloro-3-[(1E,3E,5S)-3,5-diméthyl-1,3-heptadién-1-yl]-8-méthoxy-6a,8-diméthyl-6a,8,9,9a-tétrahydro-6H-furo[2,3-h]isochromén-6-one [French] [ACD/IUPAC Name]
6H-Furo[2,3-h]-2-benzopyran-6-one, 9-acetyl-5-chloro-3-[(1E,3E,5S)-3,5-dimethyl-1,3-heptadien-1-yl]-6a,8,9,9a-tetrahydro-8-methoxy-6a,8-dimethyl-, (6aR,8S,9S,9aS)- [ACD/Index Name]
isochromophilone C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 548.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 174.7±29.1 °C
Index of Refraction: 1.557
Molar Refractivity: 120.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 398.74
ACD/KOC (pH 5.5): 2530.34
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.74
ACD/KOC (pH 7.4): 2530.34
Polar Surface Area: 62 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 373.9±5.0 cm3

Click to predict properties on the Chemicalize site


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