(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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Related Compounds

[(2S,6R)-2-isopentyloxy-5-oxo-2H-pyran-6-yl]methyl 2,2-dimethylpropanoate
CID 53249072
[(2S,6R)-2-isopentyloxy-5-oxo-2H-pyran-6-yl]methyl acetate
CID 53249073
(6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-2H-pyran-5-one
CID 11368925
tert-butyl [(2S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-2H-pyran-2-yl] carbonate
CID 11439780
(6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-2H-pyran-5-one
CID 11097256
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-2H-pyran-5-one
CID 72819931
2,3,4-trimethoxy-4-[3-[[(2R,3S,6S)-6-methoxy-2-[tri(propan-2-yl)silyloxymethyl]-3,6-dihydro-2H-pyran-3-yl]oxy]prop-1-ynyl]cyclobut-2-en-1-one
CID 10255785
(2E,4R,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one
CID 10258455
(2E,4S,6E,8S,9S,10E)-8,9,12-tris[[tert-butyl(dimethyl)silyl]oxy]-4-(methoxymethoxy)dodeca-2,6,10-trien-5-one
CID 10394224
(2R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-2H-pyran-5-one
CID 10515388
(2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-2H-pyran-5-one
CID 10539160
(2S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-prop-2-ynoxy-2H-pyran-5-one
CID 10685382

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).