ChemSpider 2D Image | 8-[(4-{(2R,4R,6S)-4-{[Allyl(cyclopentyl)amino]methyl}-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzyl)amino]-8-oxooctanoic acid | C35H48N2O6

8-[(4-{(2R,4R,6S)-4-{[Allyl(cyclopentyl)amino]methyl}-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzyl)amino]-8-oxooctanoic acid

  • Molecular FormulaC35H48N2O6
  • Average mass592.765 Da
  • Monoisotopic mass592.351257 Da
  • ChemSpider ID5105668

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

8-[(4-{(2R,4R,6S)-4-{[Allyl(cyclopentyl)amino]methyl}-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzyl)amino]-8-oxooctanoic acid [ACD/IUPAC Name]
8-[(4-{(2R,4R,6S)-4-{[Allyl(cyclopentyl)amino]methyl}-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl}benzyl)amino]-8-oxooctansäure [German] [ACD/IUPAC Name]
Acide 8-[(4-{(2R,4R,6S)-4-{[allyl(cyclopentyl)amino]méthyl}-6-[4-(hydroxyméthyl)phényl]-1,3-dioxan-2-yl}benzyl)amino]-8-oxooctanoïque [French] [ACD/IUPAC Name]
Octanoic acid, 8-[[[4-[(2R,4R,6S)-4-[(cyclopentyl-2-propen-1-ylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]amino]-8-oxo- [ACD/Index Name]
DIOX-H_001258

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

Density: 1.2±0.1 g/cm3
Boiling Point: 818.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.7±3.0 kJ/mol
Flash Point: 448.7±34.3 °C
Index of Refraction: 1.592
Molar Refractivity: 167.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 7.11
ACD/KOC (pH 5.5): 28.20
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 6.24
ACD/KOC (pH 7.4): 24.74
Polar Surface Area: 108 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 496.3±5.0 cm3

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