[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate

C22H28O5SSi — CID 134847729

IUPAC[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate
SMILESCC(=O)OC1CS(=O)C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C22H28O5SSi/c1-17(23)26-20-16-28(24)21(27-20)15-25-29(22(2,3)4,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-21H,15-16H2,1-4H3
InChIKeyQOKBEPZVTXCNBZ-UHFFFAOYSA-N
MW432.61 g/mol
LogP2.56
Rot. Bonds6

About [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate

[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate (PubChem CID 134847729) has the molecular formula C22H28O5SSi and a molecular weight of 432.61 g/mol. Its IUPAC name is [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate.

Molecular Properties

Compound Name[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate
PubChem CID134847729
Molecular FormulaC22H28O5SSi
Molecular Weight432.61 g/mol
Exact Mass432.14
IUPAC Name[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate
SMILESCC(=O)OC1CS(=O)C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C22H28O5SSi/c1-17(23)26-20-16-28(24)21(27-20)15-25-29(22(2,3)4,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-21H,15-16H2,1-4H3
InChIKeyQOKBEPZVTXCNBZ-UHFFFAOYSA-N
XLogP2.56
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate?
The IUPAC name of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate (CID 134847729) is [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate.
What is the SMILES notation for [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate?
The canonical SMILES for [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate is CC(=O)OC1CS(=O)C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate?
The InChIKey is QOKBEPZVTXCNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5SSi/c1-17(23)26-20-16-28(24)21(27-20)15-25-29(22(2,3)4,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-21H,15-16H2,1-4H3.
What are the key properties of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate?
[2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate has a molecular weight of 432.61 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxo-1,3-oxathiolan-5-yl] acetate is sourced from PubChem (CID 134847729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).