dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate

C16H17F3O8S — CID 100958699

IUPACdimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)C=C(OS(=O)(=O)C(F)(F)F)C1C(C)(C)C2=O
InChIInChI=1S/C16H17F3O8S/c1-14(2)9-7(27-28(23,24)16(17,18)19)6-15(3,13(14)22)10(12(21)26-5)8(9)11(20)25-4/h6,9H,1-5H3
InChIKeyKYVHDXYQACQAIA-UHFFFAOYSA-N
MW426.37 g/mol
LogP1.62
Rot. Bonds4

About dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate

dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate (PubChem CID 100958699) has the molecular formula C16H17F3O8S and a molecular weight of 426.37 g/mol. Its IUPAC name is dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
PubChem CID100958699
Molecular FormulaC16H17F3O8S
Molecular Weight426.37 g/mol
Exact Mass426.06
IUPAC Namedimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C)C=C(OS(=O)(=O)C(F)(F)F)C1C(C)(C)C2=O
InChIInChI=1S/C16H17F3O8S/c1-14(2)9-7(27-28(23,24)16(17,18)19)6-15(3,13(14)22)10(12(21)26-5)8(9)11(20)25-4/h6,9H,1-5H3
InChIKeyKYVHDXYQACQAIA-UHFFFAOYSA-N
XLogP1.62
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl 5-acetyloxy-1,8,8-trimethyl-7-oxobicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 134878011
Methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
CID 45112874
Ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 100958698
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 dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate (CID 100958699) is dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C)C=C(OS(=O)(=O)C(F)(F)F)C1C(C)(C)C2=O.
What is the InChIKey of dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
The InChIKey is KYVHDXYQACQAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O8S/c1-14(2)9-7(27-28(23,24)16(17,18)19)6-15(3,13(14)22)10(12(21)26-5)8(9)11(20)25-4/h6,9H,1-5H3.
What are the key properties of dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate?
dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate has a molecular weight of 426.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 100958699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).