ChemSpider 2D Image | 7-deoxyloganetic acid | C10H14O4

7-deoxyloganetic acid

  • Molecular FormulaC10H14O4
  • Average mass198.216 Da
  • Monoisotopic mass198.089203 Da
  • ChemSpider ID30786131
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(1R,4aS,7S,7aR)-1-Hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbonsäure [German] [ACD/IUPAC Name]
(1R,4aS,7S,7aR)-1-Hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid [ACD/IUPAC Name]
7-deoxyloganetic acid
Acide (1R,4aS,7S,7aR)-1-hydroxy-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylique [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-1-hydroxy-7-methyl-, (1R,4aS,7S,7aR)- [ACD/Index Name]
(1S,4aS,7S,7aR)-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
  • Miscellaneous
    • Chemical Class:

      An iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[<ital>c</ital>]pyran-4-carboxylic acid substituted at positions 1 and 7 by hydroxy and methyl groups respectively; the aglycone of 7- deoxyloganic acid. ChEBI CHEBI:77027

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 355.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.5±6.0 kJ/mol
Flash Point: 142.1±21.4 °C
Index of Refraction: 1.551
Molar Refractivity: 48.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.80
ACD/LogD (pH 7.4): -1.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 152.2±3.0 cm3

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