ChemSpider 2D Image | {4-[(4R,5S,6S)-2-(3-Aminophenyl)-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadecan-16-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl}methanol | C36H48N2O8

{4-[(4R,5S,6S)-2-(3-Aminophenyl)-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadecan-16-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl}methanol

  • Molecular FormulaC36H48N2O8
  • Average mass636.775 Da
  • Monoisotopic mass636.341064 Da
  • ChemSpider ID5113590

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

{4-[(4R,5S,6S)-2-(3-Aminophenyl)-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadecan-16-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl}methanol [ACD/IUPAC Name]
{4-[(4R,5S,6S)-2-(3-Aminophenyl)-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadecan-16-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]phenyl}methanol [German] [ACD/IUPAC Name]
{4-[(4R,5S,6S)-2-(3-Aminophényl)-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadécan-16-ylméthyl)-5-phényl-1,3-dioxan-4-yl]phényl}méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 4-[(4R,5S,6S)-2-(3-aminophenyl)-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-4-yl]- [ACD/Index Name]

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

DIOX1_001980 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 798.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.8±3.0 kJ/mol
Flash Point: 437.0±32.9 °C
Index of Refraction: 1.543
Molar Refractivity: 175.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 2.59
ACD/KOC (pH 5.5): 32.09
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 32.49
ACD/KOC (pH 7.4): 403.10
Polar Surface Area: 114 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 556.4±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement