ChemSpider 2D Image | [(2S,4E,6R)-6-{(1E)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-Dihydroxybutyl]-2,3-dihydroxy-4-(2-hydroxyethylidene)tetrahydro-2H-pyran-2-yl]-3-methyl-1-buten-1-yl}-4-(2-hydroxyethylidene)tetrahydro-2H-pyran-2-y l]methyl benzoate | C31H44O10

[(2S,4E,6R)-6-{(1E)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-Dihydroxybutyl]-2,3-dihydroxy-4-(2-hydroxyethylidene)tetrahydro-2H-pyran-2-yl]-3-methyl-1-buten-1-yl}-4-(2-hydroxyethylidene)tetrahydro-2H-pyran-2-y l]methyl benzoate

  • Molecular FormulaC31H44O10
  • Average mass576.675 Da
  • Monoisotopic mass576.293457 Da
  • ChemSpider ID9116080

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

[(2S,4E,6R)-6-{(1E)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-Dihydroxybutyl]-2,3-dihydroxy-4-(2-hydroxyethyliden)tetrahydro-2H-pyran-2-yl]-3-methyl-1-buten-1-yl}-4-(2-hydroxyethyliden)tetrahydro-2H-pyran-2-yl] methyl-benzoat [German] [ACD/IUPAC Name]
[(2S,4E,6R)-6-{(1E)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-Dihydroxybutyl]-2,3-dihydroxy-4-(2-hydroxyethylidene)tetrahydro-2H-pyran-2-yl]-3-methyl-1-buten-1-yl}-4-(2-hydroxyethylidene)tetrahydro-2H-pyran-2-y l]methyl benzoate [ACD/IUPAC Name]
Benzoate de [(2S,4E,6R)-6-{(1E)-3-[(2S,3S,4E,6S)-6-[(2R,3R)-2,3-dihydroxybutyl]-2,3-dihydroxy-4-(2-hydroxyéthylidène)tétrahydro-2H-pyran-2-yl]-3-méthyl-1-butén-1-yl}-4-(2-hydroxyéthylidène)tétrahydro- 2H-pyran-2-yl]méthyle [French] [ACD/IUPAC Name]
α-D-ido-Nonopyranose, 1-C-[(2E)-3-[(2R,4E,6S)-6-[(benzoyloxy)methyl]tetrahydro-4-(2-hydroxyethylidene)-2H-pyran-2-yl]-1,1-dimethyl-2-propen-1-yl]-3,4,6,9-tetradeoxy-3-(2-hydroxyethylidene)- [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: 764.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.8±3.0 kJ/mol
Flash Point: 241.8±26.4 °C
Index of Refraction: 1.659
Molar Refractivity: 157.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 2.51
ACD/KOC (pH 5.5): 67.31
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.51
ACD/KOC (pH 7.4): 67.31
Polar Surface Area: 166 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 73.5±3.0 dyne/cm
Molar Volume: 427.1±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement