ChemSpider 2D Image | Methyl (5S,6S)-4-oxo-11-[(triisopropylsilyl)oxy]-3-oxa-9-thiatricyclo[5.2.2.0~1,5~]undec-10-ene-6-carboxylate | C20H32O5SSi

Methyl (5S,6S)-4-oxo-11-[(triisopropylsilyl)oxy]-3-oxa-9-thiatricyclo[5.2.2.01,5]undec-10-ene-6-carboxylate

  • Molecular FormulaC20H32O5SSi
  • Average mass412.616 Da
  • Monoisotopic mass412.173981 Da
  • ChemSpider ID26597482

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(5S,6S)-4-Oxo-11-[(triisopropylsilyl)oxy]-3-oxa-9-thiatricyclo[5.2.2.01,5]undéc-10-ène-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
7H-3,7a-Etheno-2H-thiopyrano[2,3-c]furan-4-carboxylic acid, 3,4,4a,5-tetrahydro-5-oxo-9-[[tris(1-methylethyl)silyl]oxy]-, methyl ester, (4S,4aS)- [ACD/Index Name]
Methyl (5S,6S)-4-oxo-11-[(triisopropylsilyl)oxy]-3-oxa-9-thiatricyclo[5.2.2.01,5]undec-10-ene-6-carboxylate [ACD/IUPAC Name]
Methyl-(5S,6S)-4-oxo-11-[(triisopropylsilyl)oxy]-3-oxa-9-thiatricyclo[5.2.2.01,5]undec-10-en-6-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 493.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.3±28.7 °C
Index of Refraction: 1.525
Molar Refractivity: 110.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3861.60
ACD/KOC (pH 5.5): 12852.93
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3861.60
ACD/KOC (pH 7.4): 12852.93
Polar Surface Area: 87 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 359.8±5.0 cm3

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