ChemSpider 2D Image | (3R,4S)-6-Hydroxy-3,4,5-trimethyl-8-oxo-4,8-dihydro-3H-isochromene-7-carboxylic acid | C13H14O5

(3R,4S)-6-Hydroxy-3,4,5-trimethyl-8-oxo-4,8-dihydro-3H-isochromene-7-carboxylic acid

  • Molecular FormulaC13H14O5
  • Average mass250.247 Da
  • Monoisotopic mass250.084122 Da
  • ChemSpider ID35467372

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,4S)-6-Hydroxy-3,4,5-trimethyl-8-oxo-4,8-dihydro-3H-isochromen-7-carbonsäure [German] [ACD/IUPAC Name]
(3R,4S)-6-Hydroxy-3,4,5-trimethyl-8-oxo-4,8-dihydro-3H-isochromene-7-carboxylic acid [ACD/IUPAC Name]
3H-2-Benzopyran-7-carboxylic acid, 4,8-dihydro-6-hydroxy-3,4,5-trimethyl-8-oxo-, (3R,4S)- [ACD/Index Name]
Acide (3R,4S)-6-hydroxy-3,4,5-triméthyl-8-oxo-4,8-dihydro-3H-isochromène-7-carboxylique [French] [ACD/IUPAC Name]
(-)-citrinin
518-75-2 [RN]
Citrinin [Wiki]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 434.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±6.0 kJ/mol
Flash Point: 167.5±22.2 °C
Index of Refraction: 1.596
Molar Refractivity: 61.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -2.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 181.5±5.0 cm3

Click to predict properties on the Chemicalize site


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