ChemSpider 2D Image | (4aS,7S)-7-Methyl-1-{[(2S,3R,4R,6R)-3,4,5,5,6-pentahydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl acetate (non-preferred name) | C17H26O11

(4aS,7S)-7-Methyl-1-{[(2S,3R,4R,6R)-3,4,5,5,6-pentahydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl acetate (non-preferred name)

  • Molecular FormulaC17H26O11
  • Average mass406.382 Da
  • Monoisotopic mass406.147522 Da
  • ChemSpider ID111318691

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(4aS,7S)-7-Methyl-1-{[(2S,3R,4R,6R)-3,4,5,5,6-pentahydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl acetate (non-preferred name) [ACD/IUPAC Name]
(4aS,7S)-7-Methyl-1-{[(2S,3R,4R,6R)-3,4,5,5,6-pentahydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl-acetat (non-preferred name) [German] [ACD/IUPAC Name]
Acétate de (4aS,7S)-7-méthyl-1-{[(2S,3R,4R,6R)-3,4,5,5,6-pentahydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yle (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 571.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.4±6.0 kJ/mol
Flash Point: 201.8±23.6 °C
Index of Refraction: 1.627
Molar Refractivity: 90.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.65
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.79
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.77
Polar Surface Area: 175 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 84.0±5.0 dyne/cm
Molar Volume: 256.1±5.0 cm3

Click to predict properties on the Chemicalize site


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