[5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate

C18H31F3O4SSi — CID 140698599

IUPAC[5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC1CC=C(OS(=O)(=O)C(F)(F)F)CC12CCCCC2
InChIInChI=1S/C18H31F3O4SSi/c1-16(2,3)27(4,5)25-15-10-9-14(24-26(22,23)18(19,20)21)13-17(15)11-7-6-8-12-17/h9,15H,6-8,10-13H2,1-5H3
InChIKeyUECAHHZSORGDHH-UHFFFAOYSA-N
MW428.59 g/mol
LogP5.87
Rot. Bonds4

About [5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate

[5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate (PubChem CID 140698599) has the molecular formula C18H31F3O4SSi and a molecular weight of 428.59 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate
PubChem CID140698599
Molecular FormulaC18H31F3O4SSi
Molecular Weight428.59 g/mol
Exact Mass428.17
IUPAC Name[5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC1CC=C(OS(=O)(=O)C(F)(F)F)CC12CCCCC2
InChIInChI=1S/C18H31F3O4SSi/c1-16(2,3)27(4,5)25-15-10-9-14(24-26(22,23)18(19,20)21)13-17(15)11-7-6-8-12-17/h9,15H,6-8,10-13H2,1-5H3
InChIKeyUECAHHZSORGDHH-UHFFFAOYSA-N
XLogP5.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.59
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate (CID 140698599) is [5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)OC1CC=C(OS(=O)(=O)C(F)(F)F)CC12CCCCC2.
What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate?
The InChIKey is UECAHHZSORGDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3O4SSi/c1-16(2,3)27(4,5)25-15-10-9-14(24-26(22,23)18(19,20)21)13-17(15)11-7-6-8-12-17/h9,15H,6-8,10-13H2,1-5H3.
What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate?
[5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate has a molecular weight of 428.59 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(dimethyl)silyl]oxyspiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 140698599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).