ChemSpider 2D Image | (3aS,4R,7aR)-6-({(2S)-1-Hydroxy-5-[(2-methyl-2-propanyl)oxy]-5-oxo-2-pentanyl}carbamoyl)-1',3',3a,4,5,7a-hexahydrospiro[1,3-benzodioxole-2,2'-inden]-4-yl 4-[2-(7-oxabicyclo[4.1.0]hept-3-yl)vinyl]benzo ate | C40H47NO9

(3aS,4R,7aR)-6-({(2S)-1-Hydroxy-5-[(2-methyl-2-propanyl)oxy]-5-oxo-2-pentanyl}carbamoyl)-1',3',3a,4,5,7a-hexahydrospiro[1,3-benzodioxole-2,2'-inden]-4-yl 4-[2-(7-oxabicyclo[4.1.0]hept-3-yl)vinyl]benzo ate

  • Molecular FormulaC40H47NO9
  • Average mass685.802 Da
  • Monoisotopic mass685.325073 Da
  • ChemSpider ID5146612

  • defined stereocentres - 4 of 7 defined stereocentres

More details:

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

(3aS,4R,7aR)-6-({(2S)-1-Hydroxy-5-[(2-methyl-2-propanyl)oxy]-5-oxo-2-pentanyl}carbamoyl)-1',3',3a,4,5,7a-hexahydrospiro[1,3-benzodioxole-2,2'-inden]-4-yl 4-[2-(7-oxabicyclo[4.1.0]hept-3-yl)vinyl]benzo ate [ACD/IUPAC Name]
(3aS,4R,7aR)-6-({(2S)-1-Hydroxy-5-[(2-methyl-2-propanyl)oxy]-5-oxo-2-pentanyl}carbamoyl)-1',3',3a,4,5,7a-hexahydrospiro[1,3-benzodioxole-2,2'-inden]-4-yl-4-[2-(7-oxabicyclo[4.1.0]hept-3-yl)vinyl]benzo at [German] [ACD/IUPAC Name]
4-[2-(7-Oxabicyclo[4.1.0]hept-3-yl)vinyl]benzoate de (3aS,4R,7aR)-6-({(2S)-1-hydroxy-5-[(2-méthyl-2-propanyl)oxy]-5-oxo-2-pentanyl}carbamoyl)-1',3',3a,4,5,7a-hexahydrospiro[1,3-benzodioxole-2,2'-inden ]-4-yle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[2-(7-oxabicyclo[4.1.0]hept-3-yl)ethenyl]-, (3aS,4R,7aR)-6-[[[(1S)-4-(1,1-dimethylethoxy)-1-(hydroxymethyl)-4-oxobutyl]amino]carbonyl]-1',3',3a,4,5,7a-hexahydrospiro[1,3-benzodioxole-2 ,2'-[2H]inden]-4-yl ester [ACD/Index Name]
SAD-E_000616

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

Density: 1.3±0.1 g/cm3
Boiling Point: 866.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.0±3.0 kJ/mol
Flash Point: 478.0±34.3 °C
Index of Refraction: 1.621
Molar Refractivity: 184.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7474.70
ACD/KOC (pH 5.5): 20620.97
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7474.70
ACD/KOC (pH 7.4): 20620.97
Polar Surface Area: 133 Å2
Polarizability: 73.2±0.5 10-24cm3
Surface Tension: 60.0±5.0 dyne/cm
Molar Volume: 524.9±5.0 cm3

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