ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate

C26H31F3O8SSi — CID 134831284

IUPACethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)C12CC(OS(=O)(=O)C(F)(F)F)C(O1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2
InChIInChI=1S/C26H31F3O8SSi/c1-5-33-23(30)25-16-20(37-38(31,32)26(27,28)29)22(36-25)21(35-25)17-34-39(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-22H,5,16-17H2,1-4H3
InChIKeyCSLGRQXFRCCUGA-UHFFFAOYSA-N
MW588.67 g/mol
LogP3.24
Rot. Bonds9

About ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate

ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 134831284) has the molecular formula C26H31F3O8SSi and a molecular weight of 588.67 g/mol. Its IUPAC name is ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID134831284
Molecular FormulaC26H31F3O8SSi
Molecular Weight588.67 g/mol
Exact Mass588.15
IUPAC Nameethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCOC(=O)C12CC(OS(=O)(=O)C(F)(F)F)C(O1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2
InChIInChI=1S/C26H31F3O8SSi/c1-5-33-23(30)25-16-20(37-38(31,32)26(27,28)29)22(36-25)21(35-25)17-34-39(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-22H,5,16-17H2,1-4H3
InChIKeyCSLGRQXFRCCUGA-UHFFFAOYSA-N
XLogP3.24
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.67
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate (CID 134831284) is ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate is CCOC(=O)C12CC(OS(=O)(=O)C(F)(F)F)C(O1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O2.
What is the InChIKey of ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is CSLGRQXFRCCUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3O8SSi/c1-5-33-23(30)25-16-20(37-38(31,32)26(27,28)29)22(36-25)21(35-25)17-34-39(24(2,3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,20-22H,5,16-17H2,1-4H3.
What are the key properties of ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate?
ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 588.67 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(trifluoromethylsulfonyloxy)-2,7-dioxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 134831284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).