methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate

C17H21F3O5S — CID 45112874

IUPACmethyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CCC=C(OS(=O)(=O)C(F)(F)F)C1(C)CC1=CCCCC1
InChIInChI=1S/C17H21F3O5S/c1-16(11-12-7-4-3-5-8-12)13(15(21)24-2)9-6-10-14(16)25-26(22,23)17(18,19)20/h7,9-10H,3-6,8,11H2,1-2H3
InChIKeySKCRBKOMLGFCBN-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.14
Rot. Bonds5

About methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate

methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate (PubChem CID 45112874) has the molecular formula C17H21F3O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
PubChem CID45112874
Molecular FormulaC17H21F3O5S
Molecular Weight394.41 g/mol
Exact Mass394.11
IUPAC Namemethyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CCC=C(OS(=O)(=O)C(F)(F)F)C1(C)CC1=CCCCC1
InChIInChI=1S/C17H21F3O5S/c1-16(11-12-7-4-3-5-8-12)13(15(21)24-2)9-6-10-14(16)25-26(22,23)17(18,19)20/h7,9-10H,3-6,8,11H2,1-2H3
InChIKeySKCRBKOMLGFCBN-UHFFFAOYSA-N
XLogP4.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate with MolForge

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Related Compounds

Methyl 5,5-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 58237677
Methyl 8-(trifluoromethylsulfonyloxy)spiro[4.5]dec-8-ene-9-carboxylate
CID 90017847
Methyl 3-(trifluoromethylsulfonyloxy)spiro[4.5]dec-2-ene-2-carboxylate
CID 177909780
Ethane;methyl 4,4-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 178085525
Methyl 6-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
CID 45112845
Ethyl 1,8,8-trimethyl-7-oxo-5-(trifluoromethylsulfonyloxy)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 100958698
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-methyl-6-propyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
CID 101495344
methyl (6S)-6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate
CID 101495350
methyl 3-[2-(2,2-dimethyl-4H-1,3-dioxin-6-yl)ethyl]-3-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 102385987

Frequently Asked Questions

What is the IUPAC name of methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate (CID 45112874) is methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=CCC=C(OS(=O)(=O)C(F)(F)F)C1(C)CC1=CCCCC1.
What is the InChIKey of methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate?
The InChIKey is SKCRBKOMLGFCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O5S/c1-16(11-12-7-4-3-5-8-12)13(15(21)24-2)9-6-10-14(16)25-26(22,23)17(18,19)20/h7,9-10H,3-6,8,11H2,1-2H3.
What are the key properties of methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate?
methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate has a molecular weight of 394.41 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(cyclohexen-1-ylmethyl)-6-methyl-5-(trifluoromethylsulfonyloxy)cyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 45112874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).