ChemSpider 2D Image | (1S,4aS,7S,7aR)-1-(beta-D-Glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate | C16H23O9

(1S,4aS,7S,7aR)-1-(β-D-Glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC16H23O9
  • Average mass359.349 Da
  • Monoisotopic mass359.134766 Da
  • ChemSpider ID30786089

  • Charge - Charge

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4aS,7S,7aR)-1-(β-D-Glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]
(1S,4aS,7S,7aR)-1-(β-D-Glucopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
(1S,4aS,7S,7aR)-1-(β-D-Glucopyranosyloxy)-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylate [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-7-methyl-, ion(1-), (1S,4aS,7S,7aR)- [ACD/Index Name]
7-deoxyloganate
7-Deoxyloganic acid
  • Miscellaneous

    • Chemical Class:

      A monocarboxylic acid anion that is the conjugate base of 7-deoxyloganic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. ChEBI CHEBI:76844

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

Density:
Boiling Point: 597.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 217.9±23.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -1.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability:
Surface Tension:
Molar Volume:

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