ChemSpider 2D Image | (4R,5S,6S)-4-Benzyl-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-bis(3-hydroxybenzyl)tetrahydro-2(1H)-pyrimidinone | C33H33FN2O4

(4R,5S,6S)-4-Benzyl-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-bis(3-hydroxybenzyl)tetrahydro-2(1H)-pyrimidinone

  • Molecular FormulaC33H33FN2O4
  • Average mass540.625 Da
  • Monoisotopic mass540.242432 Da
  • ChemSpider ID4484726

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4R,5S,6S)-4-Benzyl-6-(1-fluor-2-phenylethyl)-5-hydroxy-1,3-bis(3-hydroxybenzyl)tetrahydro-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
(4R,5S,6S)-4-Benzyl-6-(1-fluoro-2-phenylethyl)-5-hydroxy-1,3-bis(3-hydroxybenzyl)tetrahydro-2(1H)-pyrimidinone [ACD/IUPAC Name]
(4R,5S,6S)-4-Benzyl-6-(1-fluoro-2-phényléthyl)-5-hydroxy-1,3-bis(3-hydroxybenzyl)tétrahydro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, 4-(1-fluoro-2-phenylethyl)tetrahydro-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-6-(phenylmethyl)-, (4S,5S,6R)- [ACD/Index Name]
(4R,5S,6S)-4-Benzyl-6-((S)-1-fluoro-2-phenyl-ethyl)-5-hydroxy-1,3-bis-(3-hydroxy-benzyl)-tetrahydro-pyrimidin-2-one
4-Benzyl-6-(1-fluoro-2-phenyl-ethyl)-5-hydroxy-1,3-bis-(3-hydroxy-benzyl)-tetrahydro-pyrimidin-2-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 771.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.8±3.0 kJ/mol
Flash Point: 420.2±32.9 °C
Index of Refraction: 1.655
Molar Refractivity: 152.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 6.34
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5647.31
ACD/KOC (pH 5.5): 16871.37
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5611.28
ACD/KOC (pH 7.4): 16763.72
Polar Surface Area: 84 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 415.6±3.0 cm3

Click to predict properties on the Chemicalize site


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