ChemSpider 2D Image | Methyl (2S)-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxotetrahydro-2-furanyl]-4-oxo-2-chromanecarboxylate | C16H16O7

Methyl (2S)-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxotetrahydro-2-furanyl]-4-oxo-2-chromanecarboxylate

  • Molecular FormulaC16H16O7
  • Average mass320.294 Da
  • Monoisotopic mass320.089600 Da
  • ChemSpider ID35516635

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-5-Hydroxy-2-[(2S,3S)-3-méthyl-5-oxotétrahydro-2-furanyl]-4-oxo-2-chromanecarboxylate de méthyle [French] [ACD/IUPAC Name]
2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-5-hydroxy-4-oxo-2-[(2S,3S)-tetrahydro-3-methyl-5-oxo-2-furanyl]-, methyl ester, (2S)- [ACD/Index Name]
Methyl (2S)-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxotetrahydro-2-furanyl]-4-oxo-2-chromanecarboxylate [ACD/IUPAC Name]
Methyl-(2S)-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxotetrahydro-2-furanyl]-4-oxo-2-chromancarboxylat [German] [ACD/IUPAC Name]
11-deoxyblennolide D

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

Density: 1.4±0.1 g/cm3
Boiling Point: 542.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 202.8±23.6 °C
Index of Refraction: 1.579
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.07
ACD/KOC (pH 5.5): 338.41
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 14.82
ACD/KOC (pH 7.4): 208.36
Polar Surface Area: 99 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 228.2±3.0 cm3

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