[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate

C17H29F3O4SSi — CID 90456042

IUPAC[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC1CCC(OS(=O)(=O)C(F)(F)F)=CC12CCCC2
InChIInChI=1S/C17H29F3O4SSi/c1-15(2,3)26(4,5)24-14-9-8-13(12-16(14)10-6-7-11-16)23-25(21,22)17(18,19)20/h12,14H,6-11H2,1-5H3
InChIKeyHQVVTFYUGOGHER-UHFFFAOYSA-N
MW414.56 g/mol
LogP5.48
Rot. Bonds4

About [10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate

[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate (PubChem CID 90456042) has the molecular formula C17H29F3O4SSi and a molecular weight of 414.56 g/mol. Its IUPAC name is [10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate
PubChem CID90456042
Molecular FormulaC17H29F3O4SSi
Molecular Weight414.56 g/mol
Exact Mass414.15
IUPAC Name[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](C)(C)OC1CCC(OS(=O)(=O)C(F)(F)F)=CC12CCCC2
InChIInChI=1S/C17H29F3O4SSi/c1-15(2,3)26(4,5)24-14-9-8-13(12-16(14)10-6-7-11-16)23-25(21,22)17(18,19)20/h12,14H,6-11H2,1-5H3
InChIKeyHQVVTFYUGOGHER-UHFFFAOYSA-N
XLogP5.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.56
LogP ≤ 55.48
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 [10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate?
The IUPAC name of [10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate (CID 90456042) is [10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate is CC(C)(C)[Si](C)(C)OC1CCC(OS(=O)(=O)C(F)(F)F)=CC12CCCC2.
What is the InChIKey of [10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate?
The InChIKey is HQVVTFYUGOGHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3O4SSi/c1-15(2,3)26(4,5)24-14-9-8-13(12-16(14)10-6-7-11-16)23-25(21,22)17(18,19)20/h12,14H,6-11H2,1-5H3.
What are the key properties of [10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate?
[10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate has a molecular weight of 414.56 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-6-en-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90456042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).