ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate

C21H36O5SSi — CID 11539205

IUPACethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate
SMILESCCOC(=O)C[C@H](C)[C@@H](CS(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O5SSi/c1-9-25-20(22)14-17(3)19(26-28(7,8)21(4,5)6)15-27(23,24)18-12-10-16(2)11-13-18/h10-13,17,19H,9,14-15H2,1-8H3/t17-,19+/m0/s1
InChIKeyYFGYEHLHZOXQBW-PKOBYXMFSA-N
MW428.67 g/mol
LogP4.75
Rot. Bonds9

About ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate

ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate (PubChem CID 11539205) has the molecular formula C21H36O5SSi and a molecular weight of 428.67 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate
PubChem CID11539205
Molecular FormulaC21H36O5SSi
Molecular Weight428.67 g/mol
Exact Mass428.21
IUPAC Nameethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate
SMILESCCOC(=O)C[C@H](C)[C@@H](CS(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O5SSi/c1-9-25-20(22)14-17(3)19(26-28(7,8)21(4,5)6)15-27(23,24)18-12-10-16(2)11-13-18/h10-13,17,19H,9,14-15H2,1-8H3/t17-,19+/m0/s1
InChIKeyYFGYEHLHZOXQBW-PKOBYXMFSA-N
XLogP4.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.67
LogP ≤ 54.75
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 ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate?
The IUPAC name of ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate (CID 11539205) is ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate.
What is the SMILES notation for ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate?
The canonical SMILES for ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate is CCOC(=O)C[C@H](C)[C@@H](CS(=O)(=O)c1ccc(C)cc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate?
The InChIKey is YFGYEHLHZOXQBW-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H36O5SSi/c1-9-25-20(22)14-17(3)19(26-28(7,8)21(4,5)6)15-27(23,24)18-12-10-16(2)11-13-18/h10-13,17,19H,9,14-15H2,1-8H3/t17-,19+/m0/s1.
What are the key properties of ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate?
ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate has a molecular weight of 428.67 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-(4-methylphenyl)sulfonylpentanoate is sourced from PubChem (CID 11539205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).