[(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate

C21H36O6SSi — CID 101488289

IUPAC[(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate
SMILESC/C=C/[C@@H](O)[C@@](O)(CCO[Si](C)(C)C(C)(C)C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H36O6SSi/c1-8-9-19(22)21(23,14-15-27-29(6,7)20(3,4)5)16-26-28(24,25)18-12-10-17(2)11-13-18/h8-13,19,22-23H,14-16H2,1-7H3/b9-8+/t19-,21-/m1/s1
InChIKeySFMILOWTJQIUOI-AUGFPLSNSA-N
MW444.67 g/mol
LogP3.78
Rot. Bonds10

About [(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate

[(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate (PubChem CID 101488289) has the molecular formula C21H36O6SSi and a molecular weight of 444.67 g/mol. Its IUPAC name is [(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate
PubChem CID101488289
Molecular FormulaC21H36O6SSi
Molecular Weight444.67 g/mol
Exact Mass444.20
IUPAC Name[(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate
SMILESC/C=C/[C@@H](O)[C@@](O)(CCO[Si](C)(C)C(C)(C)C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H36O6SSi/c1-8-9-19(22)21(23,14-15-27-29(6,7)20(3,4)5)16-26-28(24,25)18-12-10-17(2)11-13-18/h8-13,19,22-23H,14-16H2,1-7H3/b9-8+/t19-,21-/m1/s1
InChIKeySFMILOWTJQIUOI-AUGFPLSNSA-N
XLogP3.78
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.67
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate (CID 101488289) is [(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate is C/C=C/[C@@H](O)[C@@](O)(CCO[Si](C)(C)C(C)(C)C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is SFMILOWTJQIUOI-AUGFPLSNSA-N. The full InChI is InChI=1S/C21H36O6SSi/c1-8-9-19(22)21(23,14-15-27-29(6,7)20(3,4)5)16-26-28(24,25)18-12-10-17(2)11-13-18/h8-13,19,22-23H,14-16H2,1-7H3/b9-8+/t19-,21-/m1/s1.
What are the key properties of [(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate?
[(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 444.67 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101488289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).