ChemSpider 2D Image | (6S,7aR)-6-Allyl-7a-[(2S)-1-(2-fluoro-4-methoxy-5-methylphenyl)-2-propanyl]-7,7a-dihydro-1,3-benzodioxol-5(6H)-one | C21H25FO4

(6S,7aR)-6-Allyl-7a-[(2S)-1-(2-fluoro-4-methoxy-5-methylphenyl)-2-propanyl]-7,7a-dihydro-1,3-benzodioxol-5(6H)-one

  • Molecular FormulaC21H25FO4
  • Average mass360.419 Da
  • Monoisotopic mass360.173676 Da
  • ChemSpider ID128436746

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6S,7aR)-6-Allyl-7a-[(2S)-1-(2-fluor-4-methoxy-5-methylphenyl)-2-propanyl]-7,7a-dihydro-1,3-benzodioxol-5(6H)-on [German] [ACD/IUPAC Name]
(6S,7aR)-6-Allyl-7a-[(2S)-1-(2-fluoro-4-methoxy-5-methylphenyl)-2-propanyl]-7,7a-dihydro-1,3-benzodioxol-5(6H)-one [ACD/IUPAC Name]
(6S,7aR)-6-Allyl-7a-[(2S)-1-(2-fluoro-4-méthoxy-5-méthylphényl)-2-propanyl]-7,7a-dihydro-1,3-benzodioxol-5(6H)-one [French] [ACD/IUPAC Name]
1,3-Benzodioxol-5(6H)-one, 7a-[(1S)-2-(2-fluoro-4-methoxy-5-methylphenyl)-1-methylethyl]-7,7a-dihydro-6-(2-propen-1-yl)-, (6S,7aR)- [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: 469.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 229.2±23.6 °C
Index of Refraction: 1.545
Molar Refractivity: 97.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 422.91
ACD/KOC (pH 5.5): 2639.20
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 422.91
ACD/KOC (pH 7.4): 2639.20
Polar Surface Area: 45 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 306.9±5.0 cm3

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