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Search term: CASYRJOEEQJNGF (Found by InChIKey (skeleton match))

ChemSpider 2D Image | [(1S,2S,3a'S,5R,7a'R)-6',7a'-Dimethyl-3-oxo-1',3',3a',7a'-tetrahydrospiro[4,6-dioxabicyclo[3.1.0]hexane-2,2'-inden]-4'-yl]methyl acetate | C17H20O5

[(1S,2S,3a'S,5R,7a'R)-6',7a'-Dimethyl-3-oxo-1',3',3a',7a'-tetrahydrospiro[4,6-dioxabicyclo[3.1.0]hexane-2,2'-inden]-4'-yl]methyl acetate

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID24720060
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

[(1S,2S,3a'S,5R,7a'R)-6',7a'-Dimethyl-3-oxo-1',3',3a',7a'-tetrahydrospiro[4,6-dioxabicyclo[3.1.0]hexane-2,2'-inden]-4'-yl]methyl acetate [ACD/IUPAC Name]
Spiro[2,6-dioxabicyclo[3.1.0]hexane-4,2'-[2H]inden]-3-one, 7'-[(acetyloxy)methyl]-1',3',3'a,7'a-tetrahydro-3'a,5'-dimethyl-, (1R,3a'R,4S,5S,7a'S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 449.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 199.7±28.8 °C
Index of Refraction: 1.573
Molar Refractivity: 77.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.85
ACD/KOC (pH 5.5): 107.76
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.85
ACD/KOC (pH 7.4): 107.76
Polar Surface Area: 65 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 234.9±5.0 cm3

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