ChemSpider 2D Image | (2R,3R,3aR,9aR)-6-Imino-2-({[4-(octyloxy)benzoyl]oxy}methyl)-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-3-yl 4-(octyloxy)benzoate | C39H51N3O8

(2R,3R,3aR,9aR)-6-Imino-2-({[4-(octyloxy)benzoyl]oxy}methyl)-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-3-yl 4-(octyloxy)benzoate

  • Molecular FormulaC39H51N3O8
  • Average mass689.838 Da
  • Monoisotopic mass689.367615 Da
  • ChemSpider ID34247123

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3R,3aR,9aR)-6-Imino-2-({[4-(octyloxy)benzoyl]oxy}methyl)-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-3-yl 4-(octyloxy)benzoate [ACD/IUPAC Name]
(2R,3R,3aR,9aR)-6-Imino-2-({[4-(octyloxy)benzoyl]oxy}methyl)-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-3-yl-4-(octyloxy)benzoat [German] [ACD/IUPAC Name]
4-(Octyloxy)benzoate de (2R,3R,3aR,9aR)-6-imino-2-({[4-(octyloxy)benzoyl]oxy}méthyl)-2,3,3a,9a-tétrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-3-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(octyloxy)-, [(2R,3R,3aR,9aR)-2,3,3a,9a-tetrahydro-6-imino-3-[[4-(octyloxy)benzoyl]oxy]-6H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-2-yl]methyl ester [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 757.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 412.1±35.7 °C
Index of Refraction: 1.586
Molar Refractivity: 188.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 3
ACD/LogP: 10.61
ACD/LogD (pH 5.5): 7.62
ACD/BCF (pH 5.5): 124593.32
ACD/KOC (pH 5.5): 43448.11
ACD/LogD (pH 7.4): 8.63
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 444019.75
Polar Surface Area: 129 Å2
Polarizability: 74.6±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 560.3±7.0 cm3

Click to predict properties on the Chemicalize site


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