[5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate

C19H33F3O4SSi — CID 175785158

IUPAC[5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)C(C)(C)[SiH2]OC1CC=C(OS(=O)(=O)C(F)(F)F)CC12CCCCC2
InChIInChI=1S/C19H33F3O4SSi/c1-16(2,3)17(4,5)28-26-15-10-9-14(25-27(23,24)19(20,21)22)13-18(15)11-7-6-8-12-18/h9,15H,6-8,10-13,28H2,1-5H3
InChIKeyXTIPUCSIVGBUNM-UHFFFAOYSA-N
MW442.62 g/mol
LogP5.19
Rot. Bonds5

About [5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate

[5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate (PubChem CID 175785158) has the molecular formula C19H33F3O4SSi and a molecular weight of 442.62 g/mol. Its IUPAC name is [5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate
PubChem CID175785158
Molecular FormulaC19H33F3O4SSi
Molecular Weight442.62 g/mol
Exact Mass442.18
IUPAC Name[5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)C(C)(C)[SiH2]OC1CC=C(OS(=O)(=O)C(F)(F)F)CC12CCCCC2
InChIInChI=1S/C19H33F3O4SSi/c1-16(2,3)17(4,5)28-26-15-10-9-14(25-27(23,24)19(20,21)22)13-18(15)11-7-6-8-12-18/h9,15H,6-8,10-13,28H2,1-5H3
InChIKeyXTIPUCSIVGBUNM-UHFFFAOYSA-N
XLogP5.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 55.19
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-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate (CID 175785158) is [5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate is CC(C)(C)C(C)(C)[SiH2]OC1CC=C(OS(=O)(=O)C(F)(F)F)CC12CCCCC2.
What is the InChIKey of [5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate?
The InChIKey is XTIPUCSIVGBUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3O4SSi/c1-16(2,3)17(4,5)28-26-15-10-9-14(25-27(23,24)19(20,21)22)13-18(15)11-7-6-8-12-18/h9,15H,6-8,10-13,28H2,1-5H3.
What are the key properties of [5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate?
[5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate has a molecular weight of 442.62 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,3,3-trimethylbutan-2-ylsilyloxy)spiro[5.5]undec-2-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 175785158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).