ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate

C15H17F3O6S — CID 100958698

IUPACethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=CC2C(OS(=O)(=O)C(F)(F)F)=CC1(C)C(=O)C2(C)C
InChIInChI=1S/C15H17F3O6S/c1-5-23-11(19)9-6-8-10(24-25(21,22)15(16,17)18)7-14(9,4)12(20)13(8,2)3/h6-8H,5H2,1-4H3
InChIKeyRGADNJVGEJZCBW-UHFFFAOYSA-N
MW382.36 g/mol
LogP2.47
Rot. Bonds4

About ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate

ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate (PubChem CID 100958698) has the molecular formula C15H17F3O6S and a molecular weight of 382.36 g/mol. Its IUPAC name is ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
PubChem CID100958698
Molecular FormulaC15H17F3O6S
Molecular Weight382.36 g/mol
Exact Mass382.07
IUPAC Nameethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=CC2C(OS(=O)(=O)C(F)(F)F)=CC1(C)C(=O)C2(C)C
InChIInChI=1S/C15H17F3O6S/c1-5-23-11(19)9-6-8-10(24-25(21,22)15(16,17)18)7-14(9,4)12(20)13(8,2)3/h6-8H,5H2,1-4H3
InChIKeyRGADNJVGEJZCBW-UHFFFAOYSA-N
XLogP2.47
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate with MolForge

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Related Compounds

Ethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 134877980
Ethyl 5-tert-butyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 101023581
Methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
CID 45112874
Dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 100958699
Ethyl 4,7,7-trimethyl-8-oxo-6-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 100958701
methyl (6S)-6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
CID 101495350

Frequently Asked Questions

What is the IUPAC name of ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The IUPAC name of ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate (CID 100958698) is ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate.
What is the SMILES notation for ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The canonical SMILES for ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate is CCOC(=O)C1=CC2C(OS(=O)(=O)C(F)(F)F)=CC1(C)C(=O)C2(C)C.
What is the InChIKey of ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The InChIKey is RGADNJVGEJZCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O6S/c1-5-23-11(19)9-6-8-10(24-25(21,22)15(16,17)18)7-14(9,4)12(20)13(8,2)3/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate has a molecular weight of 382.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate is sourced from PubChem (CID 100958698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).