tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate

C19H30F3NO5SSi — CID 11397241

IUPACtert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate
SMILESCC1(C)CC(c2ccccc2)C=[N+](O[Si](C)(C)C(C)(C)C)O1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H30NO2Si.CHF3O3S/c1-17(2,3)22(6,7)21-19-14-16(13-18(4,5)20-19)15-11-9-8-10-12-15;2-1(3,4)8(5,6)7/h8-12,14,16H,13H2,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyRMMWAQLQMNLVCH-UHFFFAOYSA-M
MW469.60 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate

tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate (PubChem CID 11397241) has the molecular formula C19H30F3NO5SSi and a molecular weight of 469.60 g/mol. Its IUPAC name is tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate.

Molecular Properties

Compound Nametert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate
PubChem CID11397241
Molecular FormulaC19H30F3NO5SSi
Molecular Weight469.60 g/mol
Exact Mass469.16
IUPAC Nametert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate
SMILESCC1(C)CC(c2ccccc2)C=[N+](O[Si](C)(C)C(C)(C)C)O1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H30NO2Si.CHF3O3S/c1-17(2,3)22(6,7)21-19-14-16(13-18(4,5)20-19)15-11-9-8-10-12-15;2-1(3,4)8(5,6)7/h8-12,14,16H,13H2,1-7H3;(H,5,6,7)/q+1;/p-1
InChIKeyRMMWAQLQMNLVCH-UHFFFAOYSA-M
XLogP4.96
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate with MolForge

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Related Compounds

tert-butyl-dimethyl-[(3,6,6-trimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]silane
CID 11465844
bis(tert-butylbenzene);diphenyliodanium;trifluoromethanesulfonate
CID 159324580
3,3-dimethylbut-1-ynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 11048332
copper;(4R)-4-phenyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole;bis(trifluoromethanesulfonate)
CID 10897782
3,3-dimethylbut-1-ynyl(phenyl)iodanium;1,4,7,10,13,16-hexaoxacyclooctadecane;trifluoromethanesulfonate
CID 11787331
diphenyliodanium;[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenyliodanium;bis(trifluoromethanesulfonate)
CID 158777761
tert-butyl-dimethyl-[(1S)-1-[(1R,2S)-1-methyl-2-phenylcyclopropyl]propoxy]silane
CID 101214228
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
2-iodoethynyl(phenyl)iodanium;trifluoromethanesulfonate
CID 162534302
bis[[tert-butyl(dimethyl)silyl]oxy]-ethylideneazanium;trifluoromethanesulfonate
CID 23727144
tert-butyl-[(4R,6R)-6-methoxy-6-methyl-3-methylidene-4-phenyloxazinan-2-yl]oxy-dimethylsilane
CID 11371520
trifluoromethanesulfonate;triphenyl(trifluoromethylsulfonyloxy)arsanium
CID 162786650

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate?
The IUPAC name of tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate (CID 11397241) is tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate.
What is the SMILES notation for tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate?
The canonical SMILES for tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate is CC1(C)CC(c2ccccc2)C=[N+](O[Si](C)(C)C(C)(C)C)O1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate?
The InChIKey is RMMWAQLQMNLVCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30NO2Si.CHF3O3S/c1-17(2,3)22(6,7)21-19-14-16(13-18(4,5)20-19)15-11-9-8-10-12-15;2-1(3,4)8(5,6)7/h8-12,14,16H,13H2,1-7H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate?
tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate has a molecular weight of 469.60 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate is sourced from PubChem (CID 11397241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).