ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate

C29H36O3SSi — CID 139795159

IUPACethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
SMILESCCOC(=O)[C@H](CSc1ccccc1)C(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H36O3SSi/c1-6-31-28(30)27(22-33-24-16-10-7-11-17-24)23(2)32-34(29(3,4)5,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,23,27H,6,22H2,1-5H3/t23?,27-/m1/s1
InChIKeyQXKFLCHJONGZFZ-IQHZPMLTSA-N
MW492.76 g/mol
LogP5.92
Rot. Bonds10

About ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate

ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate (PubChem CID 139795159) has the molecular formula C29H36O3SSi and a molecular weight of 492.76 g/mol. Its IUPAC name is ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
PubChem CID139795159
Molecular FormulaC29H36O3SSi
Molecular Weight492.76 g/mol
Exact Mass492.22
IUPAC Nameethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate
SMILESCCOC(=O)[C@H](CSc1ccccc1)C(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H36O3SSi/c1-6-31-28(30)27(22-33-24-16-10-7-11-17-24)23(2)32-34(29(3,4)5,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,23,27H,6,22H2,1-5H3/t23?,27-/m1/s1
InChIKeyQXKFLCHJONGZFZ-IQHZPMLTSA-N
XLogP5.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.76
LogP ≤ 55.92
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 ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate?
The IUPAC name of ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate (CID 139795159) is ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate.
What is the SMILES notation for ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate?
The canonical SMILES for ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate is CCOC(=O)[C@H](CSc1ccccc1)C(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate?
The InChIKey is QXKFLCHJONGZFZ-IQHZPMLTSA-N. The full InChI is InChI=1S/C29H36O3SSi/c1-6-31-28(30)27(22-33-24-16-10-7-11-17-24)23(2)32-34(29(3,4)5,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,23,27H,6,22H2,1-5H3/t23?,27-/m1/s1.
What are the key properties of ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate?
ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate has a molecular weight of 492.76 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-(phenylsulfanylmethyl)butanoate is sourced from PubChem (CID 139795159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).