ChemSpider 2D Image | 4-[(1R)-1-(4-Hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-isopropyl-5-methylphenyl dihydrogen phosphate | C28H31O7P

4-[(1R)-1-(4-Hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-isopropyl-5-methylphenyl dihydrogen phosphate

  • Molecular FormulaC28H31O7P
  • Average mass510.515 Da
  • Monoisotopic mass510.180725 Da
  • ChemSpider ID5496184
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1(3H)-Isobenzofuranone, 3-[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-3-[2-methyl-5-(1-methylethyl)-4-(phosphonooxy)phenyl]-, (3R)- [ACD/Index Name]
4-[(1R)-1-(4-Hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-isopropyl-5-methylphenyl dihydrogen phosphate [ACD/IUPAC Name]
4-[(1R)-1-(4-Hydroxy-5-isopropyl-2-methylphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-isopropyl-5-methylphenyldihydrogenphosphat [German] [ACD/IUPAC Name]
Dihydrogénophosphate de 4-[(1R)-1-(4-hydroxy-5-isopropyl-2-méthylphényl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-2-isopropyl-5-méthylphényle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 667.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.0±3.0 kJ/mol
Flash Point: 357.3±34.3 °C
Index of Refraction: 1.614
Molar Refractivity: 136.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.71
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 56.4±3.0 dyne/cm
Molar Volume: 390.6±3.0 cm3

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