ChemSpider 2D Image | (3R,4S)-8-Hydroxy-3-methyl-4,5-bis[(~2~H_3_)methyl]-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid | C13H8D6O5

(3R,4S)-8-Hydroxy-3-methyl-4,5-bis[(2H3)methyl]-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid

  • Molecular FormulaC13H8D6O5
  • Average mass256.284 Da
  • Monoisotopic mass256.121796 Da
  • ChemSpider ID107442075

  • defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3R,4S)-8-Hydroxy-3-methyl-4,5-bis[(2H3)methyl]-6-oxo-4,6-dihydro-3H-isochromen-7-carbonsäure [German] [ACD/IUPAC Name]
(3R,4S)-8-Hydroxy-3-methyl-4,5-bis[(2H3)methyl]-6-oxo-4,6-dihydro-3H-isochromene-7-carboxylic acid [ACD/IUPAC Name]
3H-2-Benzopyran-7-carboxylic acid, 4,6-dihydro-8-hydroxy-3-methyl-4,5-di(methyl-d3)-6-oxo-, (3R,4S)- [ACD/Index Name]
Acide (3R,4S)-8-hydroxy-3-méthyl-4,5-bis[(2H3)méthyl]-6-oxo-4,6-dihydro-3H-isochromène-7-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 409.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±6.0 kJ/mol
Flash Point: 156.6±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: 1.20
ACD/LogD (pH 5.5): -2.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.56
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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