ChemSpider 2D Image | 2,5-Dideoxy-1-O-(2,2-dimethylpropanoyl)-4-C-[(1R,3R,3aR,7R,7aR)-7-isopropyl-4-methyl-3-(2-propyn-1-yl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3,4-O-(oxomethylene)-D-erythro-pentitol | C26H38O6

2,5-Dideoxy-1-O-(2,2-dimethylpropanoyl)-4-C-[(1R,3R,3aR,7R,7aR)-7-isopropyl-4-methyl-3-(2-propyn-1-yl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3,4-O-(oxomethylene)-D-erythro-pentitol

  • Molecular FormulaC26H38O6
  • Average mass446.576 Da
  • Monoisotopic mass446.266846 Da
  • ChemSpider ID30659011

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

2,5-Dideoxy-1-O-(2,2-dimethylpropanoyl)-4-C-[(1R,3R,3aR,7R,7aR)-7-isopropyl-4-methyl-3-(2-propyn-1-yl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3,4-O-(oxomethylene)-D-erythro-pentitol [ACD/IUPAC Name]
2,5-Didesoxy-1-O-(2,2-dimethylpropanoyl)-4-C-[(1R,3R,3aR,7R,7aR)-7-isopropyl-4-methyl-3-(2-propin-1-yl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3,4-O-(oxomethylen)-D-erythro-pentitol [German] [ACD/IUPAC Name]
2,5-Didésoxy-1-O-(2,2-diméthylpropanoyl)-4-C-[(1R,3R,3aR,7R,7aR)-7-isopropyl-4-méthyl-3-(2-propyn-1-yl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]-3,4-O-(oxométhylène)-D-érythro-pentitol [French] [ACD/IUPAC Name]
D-erythro-Pentitol, 3,4-O-carbonyl-2,5-dideoxy-4-C-[(1R,3R,3aR,7R,7aR)-1,3,3a,6,7,7a-hexahydro-4-methyl-7-(1-methylethyl)-3-(2-propyn-1-yl)-1-isobenzofuranyl]-, 2,2-dimethylpropanoate [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 542.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 229.8±30.2 °C
Index of Refraction: 1.491
Molar Refractivity: 120.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5986.06
ACD/KOC (pH 5.5): 17590.16
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5986.06
ACD/KOC (pH 7.4): 17590.16
Polar Surface Area: 71 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 416.0±3.0 cm3

Click to predict properties on the Chemicalize site


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