ChemSpider 2D Image | 16-(Allyloxy)-16-oxohexadecyl (2R,4'R,4a'R,6R,7'S)-7'-(2-hydroxyethyl)-6-methyl-1'-oxodecahydro-4'H-spiro[pyran-2,3'-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate | C34H58N2O7

16-(Allyloxy)-16-oxohexadecyl (2R,4'R,4a'R,6R,7'S)-7'-(2-hydroxyethyl)-6-methyl-1'-oxodecahydro-4'H-spiro[pyran-2,3'-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate

  • Molecular FormulaC34H58N2O7
  • Average mass606.833 Da
  • Monoisotopic mass606.424377 Da
  • ChemSpider ID9127399

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

16-(Allyloxy)-16-oxohexadecyl (2R,4'R,4a'R,6R,7'S)-7'-(2-hydroxyethyl)-6-methyl-1'-oxodecahydro-4'H-spiro[pyran-2,3'-pyrrolo[1,2-c]pyrimidine]-4'-carboxylate [ACD/IUPAC Name]
Spiro[2H-pyran-2,3'(4'H)-pyrrolo[1,2-c]pyrimidine]-4'-carboxylic acid, decahydro-7'-(2-hydroxyethyl)-6-methyl-1'-oxo-, 16-oxo-16-(2-propen-1-yloxy)hexadecyl ester, (2R,4'R,4a'R,6R,7'S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 727.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.4±6.0 kJ/mol
Flash Point: 394.0±32.9 °C
Index of Refraction: 1.528
Molar Refractivity: 167.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 2
ACD/LogP: 8.19
ACD/LogD (pH 5.5): 7.58
ACD/BCF (pH 5.5): 339871.94
ACD/KOC (pH 5.5): 316875.63
ACD/LogD (pH 7.4): 7.58
ACD/BCF (pH 7.4): 339871.22
ACD/KOC (pH 7.4): 316874.94
Polar Surface Area: 114 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 544.6±5.0 cm3

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