3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one

C12H20O3Si — CID 58083656

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one
SMILESCc1occc(=O)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H20O3Si/c1-9-11(10(13)7-8-14-9)15-16(5,6)12(2,3)4/h7-8H,1-6H3
InChIKeyDBBCGERPHJTCLZ-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.33
Rot. Bonds2

About 3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one

3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one (PubChem CID 58083656) has the molecular formula C12H20O3Si and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one
PubChem CID58083656
Molecular FormulaC12H20O3Si
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one
SMILESCc1occc(=O)c1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H20O3Si/c1-9-11(10(13)7-8-14-9)15-16(5,6)12(2,3)4/h7-8H,1-6H3
InChIKeyDBBCGERPHJTCLZ-UHFFFAOYSA-N
XLogP3.33
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one (CID 58083656) is 3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one is Cc1occc(=O)c1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one?
The InChIKey is DBBCGERPHJTCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3Si/c1-9-11(10(13)7-8-14-9)15-16(5,6)12(2,3)4/h7-8H,1-6H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one?
3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one has a molecular weight of 240.37 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-2-methylpyran-4-one is sourced from PubChem (CID 58083656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).