2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate

C16H22O4SSi — CID 14798617

IUPAC2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate
SMILESC[Si](C)(C)CCOC(=O)C1(Sc2ccccc2)CCC(=O)O1
InChIInChI=1S/C16H22O4SSi/c1-22(2,3)12-11-19-15(18)16(10-9-14(17)20-16)21-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyDRTPKJVYOHJTIE-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.69
Rot. Bonds6

About 2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate

2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate (PubChem CID 14798617) has the molecular formula C16H22O4SSi and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate
PubChem CID14798617
Molecular FormulaC16H22O4SSi
Molecular Weight338.50 g/mol
Exact Mass338.10
IUPAC Name2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate
SMILESC[Si](C)(C)CCOC(=O)C1(Sc2ccccc2)CCC(=O)O1
InChIInChI=1S/C16H22O4SSi/c1-22(2,3)12-11-19-15(18)16(10-9-14(17)20-16)21-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyDRTPKJVYOHJTIE-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.69
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-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
The IUPAC name of 2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate (CID 14798617) is 2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate is C[Si](C)(C)CCOC(=O)C1(Sc2ccccc2)CCC(=O)O1.
What is the InChIKey of 2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
The InChIKey is DRTPKJVYOHJTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4SSi/c1-22(2,3)12-11-19-15(18)16(10-9-14(17)20-16)21-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3.
What are the key properties of 2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate?
2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate has a molecular weight of 338.50 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate is sourced from PubChem (CID 14798617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).