methyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate

C13H20O5S — CID 117070474

IUPACmethyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate
SMILESC=CC12CCC(CC1C(=O)OC)C(OS(C)(=O)=O)C2
InChIInChI=1S/C13H20O5S/c1-4-13-6-5-9(7-10(13)12(14)17-2)11(8-13)18-19(3,15)16/h4,9-11H,1,5-8H2,2-3H3
InChIKeyUTWSMYNQJAOHDG-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.50
Rot. Bonds4

About methyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate

methyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate (PubChem CID 117070474) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is methyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate
PubChem CID117070474
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Namemethyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate
SMILESC=CC12CCC(CC1C(=O)OC)C(OS(C)(=O)=O)C2
InChIInChI=1S/C13H20O5S/c1-4-13-6-5-9(7-10(13)12(14)17-2)11(8-13)18-19(3,15)16/h4,9-11H,1,5-8H2,2-3H3
InChIKeyUTWSMYNQJAOHDG-UHFFFAOYSA-N
XLogP1.50
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.50
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'}

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Related Compounds

trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate
CID 58822152
trans-methyl (1S,2S)-2-ethenyl-2-methylcyclopropane-1-carboxylate
CID 10909650
[(1S,2R)-2-methylcyclopropyl] methanesulfonate
CID 58208879
1-ethenylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 70545020
methyl (1S,3aS,4S,5R,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-5-methylsulfonyloxy-1,2,3,3a,4,5,6,7-octahydroindene-4-carboxylate
CID 95565492
methyl (1R)-2,2-dimethoxycyclobutane-1-carboxylate
CID 124705910
methyl (4S)-7-methylidenespiro[2.4]heptane-4-carboxylate
CID 639206
trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate
CID 130892217
methyl spiro[2.6]nonane-2-carboxylate
CID 144510342
methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 23270331
methyl tricyclo[4.2.2.01,6]decane-7-carboxylate
CID 12702214
methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 130969152

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate (CID 117070474) is methyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate is C=CC12CCC(CC1C(=O)OC)C(OS(C)(=O)=O)C2.
What is the InChIKey of methyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is UTWSMYNQJAOHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S/c1-4-13-6-5-9(7-10(13)12(14)17-2)11(8-13)18-19(3,15)16/h4,9-11H,1,5-8H2,2-3H3.
What are the key properties of methyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate?
methyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethenyl-5-methylsulfonyloxybicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 117070474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).