ChemSpider 2D Image | Methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxo-2-cyclopentene-1-carboxylate | C9H12O7

Methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxo-2-cyclopentene-1-carboxylate

  • Molecular FormulaC9H12O7
  • Average mass232.187 Da
  • Monoisotopic mass232.058304 Da
  • ChemSpider ID35517142

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,5S)-1,3,5-Trihydroxy-2-méthoxy-5-méthyl-4-oxo-2-cyclopentène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
2-Cyclopentene-1-carboxylic acid, 1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxo-, methyl ester, (1R,5S)- [ACD/Index Name]
Methyl (1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxo-2-cyclopentene-1-carboxylate [ACD/IUPAC Name]
Methyl-(1R,5S)-1,3,5-trihydroxy-2-methoxy-5-methyl-4-oxo-2-cyclopenten-1-carboxylat [German] [ACD/IUPAC Name]
2,4,5-trihydroxy-3-methoxy-4-methoxycarbonyl-5-methyl-2-cyclopenten-1-one

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

Density: 1.5±0.1 g/cm3
Boiling Point: 406.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 76.1±6.0 kJ/mol
Flash Point: 162.5±22.2 °C
Index of Refraction: 1.564
Molar Refractivity: 49.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.57
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.37
Polar Surface Area: 113 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 152.1±5.0 cm3

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