methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate

C28H34O6SSi — CID 11049688

IUPACmethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate
SMILESCOC(=O)C[C@@H](COS(=O)(=O)c1ccc(C)cc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H34O6SSi/c1-22-16-18-24(19-17-22)35(30,31)33-21-23(20-27(29)32-5)34-36(28(2,3)4,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-19,23H,20-21H2,1-5H3/t23-/m0/s1
InChIKeyLJSQXIPRUMXAFR-QHCPKHFHSA-N
MW526.73 g/mol
LogP4.21
Rot. Bonds10

About methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate

methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate (PubChem CID 11049688) has the molecular formula C28H34O6SSi and a molecular weight of 526.73 g/mol. Its IUPAC name is methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate
PubChem CID11049688
Molecular FormulaC28H34O6SSi
Molecular Weight526.73 g/mol
Exact Mass526.18
IUPAC Namemethyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate
SMILESCOC(=O)C[C@@H](COS(=O)(=O)c1ccc(C)cc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H34O6SSi/c1-22-16-18-24(19-17-22)35(30,31)33-21-23(20-27(29)32-5)34-36(28(2,3)4,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-19,23H,20-21H2,1-5H3/t23-/m0/s1
InChIKeyLJSQXIPRUMXAFR-QHCPKHFHSA-N
XLogP4.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.73
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate?
The IUPAC name of methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate (CID 11049688) is methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate.
What is the SMILES notation for methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate?
The canonical SMILES for methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate is COC(=O)C[C@@H](COS(=O)(=O)c1ccc(C)cc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate?
The InChIKey is LJSQXIPRUMXAFR-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34O6SSi/c1-22-16-18-24(19-17-22)35(30,31)33-21-23(20-27(29)32-5)34-36(28(2,3)4,25-12-8-6-9-13-25)26-14-10-7-11-15-26/h6-19,23H,20-21H2,1-5H3/t23-/m0/s1.
What are the key properties of methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate?
methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate has a molecular weight of 526.73 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate is sourced from PubChem (CID 11049688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).