(2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one

C17H32O4Si — CID 53304832

IUPAC(2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one
SMILESCC(C)CCO[C@@H]1C=CC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C17H32O4Si/c1-13(2)10-11-19-16-9-8-14(18)15(21-16)12-20-22(6,7)17(3,4)5/h8-9,13,15-16H,10-12H2,1-7H3/t15-,16+/m1/s1
InChIKeyIXVUXLQMHZTETL-CVEARBPZSA-N
MW328.53 g/mol
LogP3.92
Rot. Bonds7

About (2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one

(2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one (PubChem CID 53304832) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is (2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one.

Molecular Properties

Compound Name(2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one
PubChem CID53304832
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Name(2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one
SMILESCC(C)CCO[C@@H]1C=CC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C17H32O4Si/c1-13(2)10-11-19-16-9-8-14(18)15(21-16)12-20-22(6,7)17(3,4)5/h8-9,13,15-16H,10-12H2,1-7H3/t15-,16+/m1/s1
InChIKeyIXVUXLQMHZTETL-CVEARBPZSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one?
The IUPAC name of (2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one (CID 53304832) is (2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one.
What is the SMILES notation for (2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one?
The canonical SMILES for (2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one is CC(C)CCO[C@@H]1C=CC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one?
The InChIKey is IXVUXLQMHZTETL-CVEARBPZSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-13(2)10-11-19-16-9-8-14(18)15(21-16)12-20-22(6,7)17(3,4)5/h8-9,13,15-16H,10-12H2,1-7H3/t15-,16+/m1/s1.
What are the key properties of (2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one?
(2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one has a molecular weight of 328.53 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(3-methylbutoxy)-2H-pyran-5-one is sourced from PubChem (CID 53304832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).