(2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one

C12H18O2Si — CID 177395193

IUPAC(2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one
SMILESCC[C@H]1C=CC(=O)O[C@H]1C#C[Si](C)(C)C
InChIInChI=1S/C12H18O2Si/c1-5-10-6-7-12(13)14-11(10)8-9-15(2,3)4/h6-7,10-11H,5H2,1-4H3/t10-,11-/m0/s1
InChIKeyJFVDZIRYSLFAGB-QWRGUYRKSA-N
MW222.36 g/mol
LogP2.38
Rot. Bonds1

About (2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one

(2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one (PubChem CID 177395193) has the molecular formula C12H18O2Si and a molecular weight of 222.36 g/mol. Its IUPAC name is (2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one
PubChem CID177395193
Molecular FormulaC12H18O2Si
Molecular Weight222.36 g/mol
Exact Mass222.11
IUPAC Name(2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one
SMILESCC[C@H]1C=CC(=O)O[C@H]1C#C[Si](C)(C)C
InChIInChI=1S/C12H18O2Si/c1-5-10-6-7-12(13)14-11(10)8-9-15(2,3)4/h6-7,10-11H,5H2,1-4H3/t10-,11-/m0/s1
InChIKeyJFVDZIRYSLFAGB-QWRGUYRKSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one?
The IUPAC name of (2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one (CID 177395193) is (2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one?
The canonical SMILES for (2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one is CC[C@H]1C=CC(=O)O[C@H]1C#C[Si](C)(C)C.
What is the InChIKey of (2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one?
The InChIKey is JFVDZIRYSLFAGB-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H18O2Si/c1-5-10-6-7-12(13)14-11(10)8-9-15(2,3)4/h6-7,10-11H,5H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of (2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one?
(2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one has a molecular weight of 222.36 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-ethyl-2-(2-trimethylsilylethynyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 177395193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).