ChemSpider 2D Image | (1xi)-1,4-Anhydro-5-deoxy-1-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-2,3-bis-O-(methylsulfonyl)-D-arabinitol | C18H33NO11S2

(1ξ)-1,4-Anhydro-5-deoxy-1-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-2,3-bis-O-(methylsulfonyl)-D-arabinitol

  • Molecular FormulaC18H33NO11S2
  • Average mass503.585 Da
  • Monoisotopic mass503.149506 Da
  • ChemSpider ID30651406

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1ξ)-1,4-Anhydro-5-deoxy-1-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-2,3-bis-O-(methylsulfonyl)-D-arabinitol [ACD/IUPAC Name]
(1ξ)-1,4-Anhydro-5-desoxy-1-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]({[(2-methyl-2-propanyl)oxy]carbonyl}amino)methyl]-2,3-bis-O-(methylsulfonyl)-D-arabinitol [German] [ACD/IUPAC Name]
(1ξ)-1,4-Anhydro-5-désoxy-1-[(R)-[(4S)-2,2-diméthyl-1,3-dioxolan-4-yl]({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)méthyl]-2,3-bis-O-(méthylsulfonyl)-D-arabinitol [French] [ACD/IUPAC Name]
D-glycero-D-manno-Octitol, 2,5-anhydro-1,6-dideoxy-6-[[(1,1-dimethylethoxy)carbonyl]amino]-7,8-O-(1-methylethylidene)-, 3,4-dimethanesulfonate, (5ξ)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 666.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.6±31.5 °C
Index of Refraction: 1.521
Molar Refractivity: 113.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.59
ACD/KOC (pH 5.5): 148.44
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.59
ACD/KOC (pH 7.4): 148.43
Polar Surface Area: 170 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 371.1±5.0 cm3

Click to predict properties on the Chemicalize site


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