methyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate

C16H28O3Si — CID 12060365

IUPACmethyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=C[C@]1(O[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C16H28O3Si/c1-15(2,3)20(5,6)19-16-9-7-12(8-10-16)11-13(16)14(17)18-4/h7,9,12-13H,8,10-11H2,1-6H3/t12-,13+,16-/m0/s1
InChIKeyOGWDXVPLMFQCIA-ZENOOKHLSA-N
MW296.48 g/mol
LogP3.91
Rot. Bonds3

About methyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 12060365) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is methyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID12060365
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Namemethyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=C[C@]1(O[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C16H28O3Si/c1-15(2,3)20(5,6)19-16-9-7-12(8-10-16)11-13(16)14(17)18-4/h7,9,12-13H,8,10-11H2,1-6H3/t12-,13+,16-/m0/s1
InChIKeyOGWDXVPLMFQCIA-ZENOOKHLSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate with MolForge

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Related Compounds

Methyl 1-methoxybicyclo(2.2.2)oct-5-ene-2-carboxylate
CID 2724151
methyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 736039
Methyl 2-(1-trimethylsilyloxycyclohex-2-en-1-yl)propanoate
CID 101202524
Ethyl 1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 13426894
Ethyl 3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 140780122
ethyl (1R)-3-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 173679912
methyl (1R,2R,4S)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 6542156
methyl (1S,2S,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 6985565
methyl (1R,2S,4S)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 13426867
methyl (1R,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 21239525
methyl (1S,2R,4R)-5-methyl-1-tri(propan-2-yl)silyloxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 21771460
methyl (1S,2S,4R)-5-methyl-1-tri(propan-2-yl)silyloxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 21771461

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 12060365) is methyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@H]1C[C@H]2C=C[C@]1(O[Si](C)(C)C(C)(C)C)CC2.
What is the InChIKey of methyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is OGWDXVPLMFQCIA-ZENOOKHLSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-15(2,3)20(5,6)19-16-9-7-12(8-10-16)11-13(16)14(17)18-4/h7,9,12-13H,8,10-11H2,1-6H3/t12-,13+,16-/m0/s1.
What are the key properties of methyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 296.48 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S)-1-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 12060365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).