methyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate

C17H22INO4Si — CID 142675439

IUPACmethyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)C1C([Si](C)(C)c2ccccc2)CC2NC(=O)OC21CI
InChIInChI=1S/C17H22INO4Si/c1-22-15(20)14-12(24(2,3)11-7-5-4-6-8-11)9-13-17(14,10-18)23-16(21)19-13/h4-8,12-14H,9-10H2,1-3H3,(H,19,21)
InChIKeyLSSJLEYJUKGEIS-UHFFFAOYSA-N
MW459.36 g/mol
LogP2.45
Rot. Bonds4

About methyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate

methyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate (PubChem CID 142675439) has the molecular formula C17H22INO4Si and a molecular weight of 459.36 g/mol. Its IUPAC name is methyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate
PubChem CID142675439
Molecular FormulaC17H22INO4Si
Molecular Weight459.36 g/mol
Exact Mass459.04
IUPAC Namemethyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate
SMILESCOC(=O)C1C([Si](C)(C)c2ccccc2)CC2NC(=O)OC21CI
InChIInChI=1S/C17H22INO4Si/c1-22-15(20)14-12(24(2,3)11-7-5-4-6-8-11)9-13-17(14,10-18)23-16(21)19-13/h4-8,12-14H,9-10H2,1-3H3,(H,19,21)
InChIKeyLSSJLEYJUKGEIS-UHFFFAOYSA-N
XLogP2.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate?
The IUPAC name of methyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate (CID 142675439) is methyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate.
What is the SMILES notation for methyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate?
The canonical SMILES for methyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate is COC(=O)C1C([Si](C)(C)c2ccccc2)CC2NC(=O)OC21CI.
What is the InChIKey of methyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate?
The InChIKey is LSSJLEYJUKGEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22INO4Si/c1-22-15(20)14-12(24(2,3)11-7-5-4-6-8-11)9-13-17(14,10-18)23-16(21)19-13/h4-8,12-14H,9-10H2,1-3H3,(H,19,21).
What are the key properties of methyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate?
methyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate has a molecular weight of 459.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[dimethyl(phenyl)silyl]-6a-(iodomethyl)-2-oxo-3a,4,5,6-tetrahydro-3H-cyclopenta[d][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 142675439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).