ChemSpider 2D Image | (3aS,9R,9aR)-4-[(4-Fluorophenyl)amino]-6,7-dihydroxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one | C27H26FNO7

(3aS,9R,9aR)-4-[(4-Fluorophenyl)amino]-6,7-dihydroxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one

  • Molecular FormulaC27H26FNO7
  • Average mass495.496 Da
  • Monoisotopic mass495.169342 Da
  • ChemSpider ID23165667

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(3aS,9R,9aR)-4-[(4-Fluorophenyl)amino]-6,7-dihydroxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-one [ACD/IUPAC Name]
(3aS,9R,9aR)-4-[(4-Fluorophényl)amino]-6,7-dihydroxy-9-(3,4,5-triméthoxyphényl)-3a,4,9,9a-tétrahydronaphto[2,3-c]furan-1(3H)-one [French] [ACD/IUPAC Name]
(3aS,9R,9aR)-4-[(4-Fluorphenyl)amino]-6,7-dihydroxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydronaphtho[2,3-c]furan-1(3H)-on [German] [ACD/IUPAC Name]
Naphtho[2,3-c]furan-1(3H)-one, 4-[(4-fluorophenyl)amino]-3a,4,9,9a-tetrahydro-6,7-dihydroxy-9-(3,4,5-trimethoxyphenyl)-, (3aS,9R,9aR)- [ACD/Index Name]
(3aS,9R,9aR)-4-[(4-fluorophenyl)amino]-6,7-dihydroxy-9-(3,4,5-trimethoxyphenyl)-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one
4-(4-Fluoro-phenylamino)-6,7-dihydroxy-9-(3,4,5-trimethoxy-phenyl)-3a,4,9,9a-tetrahydro-3H-naphtho[2,3-c]furan-1-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 713.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.0±3.0 kJ/mol
Flash Point: 385.2±32.9 °C
Index of Refraction: 1.638
Molar Refractivity: 129.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.02
ACD/KOC (pH 5.5): 821.79
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.52
ACD/KOC (pH 7.4): 816.80
Polar Surface Area: 106 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 360.2±3.0 cm3

Click to predict properties on the Chemicalize site


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