methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate

C24H31FO4SSi — CID 101165244

IUPACmethyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
SMILESCOC(=O)[C@@H](F)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SC(C)=O
InChIInChI=1S/C24H31FO4SSi/c1-18(26)30-19(16-22(25)23(27)28-5)17-29-31(24(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22H,16-17H2,1-5H3/t19-,22-/m0/s1
InChIKeyUASOOOQYIHQYMC-UGKGYDQZSA-N
MW462.66 g/mol
LogP4.11
Rot. Bonds9

About methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate

methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate (PubChem CID 101165244) has the molecular formula C24H31FO4SSi and a molecular weight of 462.66 g/mol. Its IUPAC name is methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
PubChem CID101165244
Molecular FormulaC24H31FO4SSi
Molecular Weight462.66 g/mol
Exact Mass462.17
IUPAC Namemethyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate
SMILESCOC(=O)[C@@H](F)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SC(C)=O
InChIInChI=1S/C24H31FO4SSi/c1-18(26)30-19(16-22(25)23(27)28-5)17-29-31(24(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22H,16-17H2,1-5H3/t19-,22-/m0/s1
InChIKeyUASOOOQYIHQYMC-UGKGYDQZSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate?
The IUPAC name of methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate (CID 101165244) is methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate.
What is the SMILES notation for methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate?
The canonical SMILES for methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate is COC(=O)[C@@H](F)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)SC(C)=O.
What is the InChIKey of methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate?
The InChIKey is UASOOOQYIHQYMC-UGKGYDQZSA-N. The full InChI is InChI=1S/C24H31FO4SSi/c1-18(26)30-19(16-22(25)23(27)28-5)17-29-31(24(2,3)4,20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-15,19,22H,16-17H2,1-5H3/t19-,22-/m0/s1.
What are the key properties of methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate?
methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate has a molecular weight of 462.66 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-acetylsulfanyl-5-[tert-butyl(diphenyl)silyl]oxy-2-fluoropentanoate is sourced from PubChem (CID 101165244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).