diethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate

C21H34O8SSi — CID 10480039

IUPACdiethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C21H34O8SSi/c1-9-26-19(22)17(28-30(24,25)16-13-11-15(3)12-14-16)18(20(23)27-10-2)29-31(7,8)21(4,5)6/h11-14,17-18H,9-10H2,1-8H3/t17-,18-/m0/s1
InChIKeyUNQLBCPGIBVZPT-ROUUACIJSA-N
MW474.65 g/mol
LogP3.59
Rot. Bonds10

About diethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate

diethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate (PubChem CID 10480039) has the molecular formula C21H34O8SSi and a molecular weight of 474.65 g/mol. Its IUPAC name is diethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate.

Molecular Properties

Compound Namediethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate
PubChem CID10480039
Molecular FormulaC21H34O8SSi
Molecular Weight474.65 g/mol
Exact Mass474.17
IUPAC Namediethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate
SMILESCCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C21H34O8SSi/c1-9-26-19(22)17(28-30(24,25)16-13-11-15(3)12-14-16)18(20(23)27-10-2)29-31(7,8)21(4,5)6/h11-14,17-18H,9-10H2,1-8H3/t17-,18-/m0/s1
InChIKeyUNQLBCPGIBVZPT-ROUUACIJSA-N
XLogP3.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 diethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
The IUPAC name of diethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate (CID 10480039) is diethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate.
What is the SMILES notation for diethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
The canonical SMILES for diethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate is CCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
The InChIKey is UNQLBCPGIBVZPT-ROUUACIJSA-N. The full InChI is InChI=1S/C21H34O8SSi/c1-9-26-19(22)17(28-30(24,25)16-13-11-15(3)12-14-16)18(20(23)27-10-2)29-31(7,8)21(4,5)6/h11-14,17-18H,9-10H2,1-8H3/t17-,18-/m0/s1.
What are the key properties of diethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate?
diethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate has a molecular weight of 474.65 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-(4-methylphenyl)sulfonyloxybutanedioate is sourced from PubChem (CID 10480039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).