ChemSpider 2D Image | Methyl (2S,3S,4R)-3,4,6-trihydroxy-2-methyl-5-oxo-3,4-dihydro-2H,5H-thiopyrano[2,3-b]chromene-4-carboxylate | C15H14O7S

Methyl (2S,3S,4R)-3,4,6-trihydroxy-2-methyl-5-oxo-3,4-dihydro-2H,5H-thiopyrano[2,3-b]chromene-4-carboxylate

  • Molecular FormulaC15H14O7S
  • Average mass338.332 Da
  • Monoisotopic mass338.046021 Da
  • ChemSpider ID28289684

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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(2S,3S,4R)-3,4,6-Trihydroxy-2-méthyl-5-oxo-3,4-dihydro-2H,5H-thiopyrano[2,3-b]chromène-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
2H,5H-Thiopyrano[2,3-b][1]benzopyran-4-carboxylic acid, 3,4-dihydro-3,4,6-trihydroxy-2-methyl-5-oxo-, methyl ester, (2S,3S,4R)- [ACD/Index Name]
Methyl (2S,3S,4R)-3,4,6-trihydroxy-2-methyl-5-oxo-3,4-dihydro-2H,5H-thiopyrano[2,3-b]chromene-4-carboxylate [ACD/IUPAC Name]
Methyl-(2S,3S,4R)-3,4,6-trihydroxy-2-methyl-5-oxo-3,4-dihydro-2H,5H-thiopyrano[2,3-b]chromen-4-carboxylat [German] [ACD/IUPAC Name]
preussochromone A

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

Density: 1.6±0.1 g/cm3
Boiling Point: 506.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 260.4±30.1 °C
Index of Refraction: 1.703
Molar Refractivity: 80.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 194.71
ACD/KOC (pH 5.5): 1505.94
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 74.23
ACD/KOC (pH 7.4): 574.11
Polar Surface Area: 139 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 85.8±5.0 dyne/cm
Molar Volume: 206.5±5.0 cm3

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