methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

C15H24O5Si — CID 85353981

IUPACmethyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCOC(=O)C12C=CC(CC1O[Si](C)(C)C(C)(C)C)OC2=O
InChIInChI=1S/C15H24O5Si/c1-14(2,3)21(5,6)20-11-9-10-7-8-15(11,12(16)18-4)13(17)19-10/h7-8,10-11H,9H2,1-6H3
InChIKeyQRLKBLOGKJOFSD-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.42
Rot. Bonds3

About methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (PubChem CID 85353981) has the molecular formula C15H24O5Si and a molecular weight of 312.44 g/mol. Its IUPAC name is methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
PubChem CID85353981
Molecular FormulaC15H24O5Si
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Namemethyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCOC(=O)C12C=CC(CC1O[Si](C)(C)C(C)(C)C)OC2=O
InChIInChI=1S/C15H24O5Si/c1-14(2,3)21(5,6)20-11-9-10-7-8-15(11,12(16)18-4)13(17)19-10/h7-8,10-11H,9H2,1-6H3
InChIKeyQRLKBLOGKJOFSD-UHFFFAOYSA-N
XLogP2.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate with MolForge

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Related Compounds

Methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 14917437
Methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 14919543
Methyl 8-cyclohexyloxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 85313016
prop-2-enyl (1S,4S,6S)-6-methyl-3-oxo-2-oxabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 134900832
methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415230
methyl (2R,6S,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415231
methyl (2S,6S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415232
methyl (2S,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415424
methyl (2R,6R,7R)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162415425
methyl (2S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-10-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-3,11-diene-1-carboxylate
CID 162417843
(1S,4S,10S,11S,12R)-11-(3-fluoropropyl)-4-methyl-8,8-di(propan-2-yl)-3,7,9,13-tetraoxa-8-silatricyclo[10.2.2.01,10]hexadec-15-ene-2,14-dione
CID 10025608
[(2S)-4-[tert-butyl(dimethyl)silyl]oxybutan-2-yl] (1R,4S,7R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-7-(3-fluoropropyl)-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 10076087

Frequently Asked Questions

What is the IUPAC name of methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The IUPAC name of methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (CID 85353981) is methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.
What is the SMILES notation for methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The canonical SMILES for methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is COC(=O)C12C=CC(CC1O[Si](C)(C)C(C)(C)C)OC2=O.
What is the InChIKey of methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The InChIKey is QRLKBLOGKJOFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5Si/c1-14(2,3)21(5,6)20-11-9-10-7-8-15(11,12(16)18-4)13(17)19-10/h7-8,10-11H,9H2,1-6H3.
What are the key properties of methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate has a molecular weight of 312.44 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[tert-butyl(dimethyl)silyl]oxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is sourced from PubChem (CID 85353981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).