ChemSpider 2D Image | 2-Methyl-2-propanyl {3-[1-{4-[(3s,5s,7s)-adamantan-1-yl]phenoxy}-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetate | C39H48O6

2-Methyl-2-propanyl {3-[1-{4-[(3s,5s,7s)-adamantan-1-yl]phenoxy}-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetate

  • Molecular FormulaC39H48O6
  • Average mass612.795 Da
  • Monoisotopic mass612.345093 Da
  • ChemSpider ID65324270

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

{3-[1-{4-[(3s,5s,7s)-Adamantan-1-yl]phénoxy}-3-(3,4-diméthoxyphényl)propyl]phénoxy}acétate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl {3-[1-{4-[(3s,5s,7s)-adamantan-1-yl]phenoxy}-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetate [ACD/IUPAC Name]
2-Methyl-2-propanyl-{3-[1-{4-[(3s,5s,7s)-adamantan-1-yl]phenoxy}-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetat [German] [ACD/IUPAC Name]
Acetic acid, 2-[3-[3-(3,4-dimethoxyphenyl)-1-(4-tricyclo[3.3.1.13,7]dec-1-ylphenoxy)propyl]phenoxy]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-Butyl 2-(3-((S)-1-(4-((3S,5S,7S)-adamantan-1-yl)phenoxy)-3-(3,4-dimethoxyphenyl)propyl)phenoxy)acetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 696.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 284.2±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 176.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 9.62
ACD/LogD (pH 5.5): 8.76
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1381198.00
ACD/LogD (pH 7.4): 8.76
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1381198.00
Polar Surface Area: 63 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 535.6±3.0 cm3

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