[(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate

C17H28O3Si — CID 46186337

IUPAC[(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCCCC[C@H]1OC[C@H](OC(C)=O)C(C)=C1C#C[Si](C)(C)C
InChIInChI=1S/C17H28O3Si/c1-7-8-9-16-15(10-11-21(4,5)6)13(2)17(12-19-16)20-14(3)18/h16-17H,7-9,12H2,1-6H3/t16-,17+/m1/s1
InChIKeyTXQPCWSCRNQYLL-SJORKVTESA-N
MW308.49 g/mol
LogP3.70
Rot. Bonds4

About [(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate

[(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 46186337) has the molecular formula C17H28O3Si and a molecular weight of 308.49 g/mol. Its IUPAC name is [(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID46186337
Molecular FormulaC17H28O3Si
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name[(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCCCC[C@H]1OC[C@H](OC(C)=O)C(C)=C1C#C[Si](C)(C)C
InChIInChI=1S/C17H28O3Si/c1-7-8-9-16-15(10-11-21(4,5)6)13(2)17(12-19-16)20-14(3)18/h16-17H,7-9,12H2,1-6H3/t16-,17+/m1/s1
InChIKeyTXQPCWSCRNQYLL-SJORKVTESA-N
XLogP3.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate (CID 46186337) is [(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate is CCCC[C@H]1OC[C@H](OC(C)=O)C(C)=C1C#C[Si](C)(C)C.
What is the InChIKey of [(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is TXQPCWSCRNQYLL-SJORKVTESA-N. The full InChI is InChI=1S/C17H28O3Si/c1-7-8-9-16-15(10-11-21(4,5)6)13(2)17(12-19-16)20-14(3)18/h16-17H,7-9,12H2,1-6H3/t16-,17+/m1/s1.
What are the key properties of [(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate?
[(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 308.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-6-butyl-4-methyl-5-(2-trimethylsilylethynyl)-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 46186337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).