[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate

C19H34O5SSi — CID 11350192

IUPAC[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@](C)(O)C[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H34O5SSi/c1-15-9-11-17(12-10-15)25(21,22)23-14-19(6,20)13-16(2)24-26(7,8)18(3,4)5/h9-12,16,20H,13-14H2,1-8H3/t16-,19+/m1/s1
InChIKeyFSBROIKNWRRVHW-APWZRJJASA-N
MW402.63 g/mol
LogP4.25
Rot. Bonds8

About [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate

[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate (PubChem CID 11350192) has the molecular formula C19H34O5SSi and a molecular weight of 402.63 g/mol. Its IUPAC name is [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate
PubChem CID11350192
Molecular FormulaC19H34O5SSi
Molecular Weight402.63 g/mol
Exact Mass402.19
IUPAC Name[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@@](C)(O)C[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H34O5SSi/c1-15-9-11-17(12-10-15)25(21,22)23-14-19(6,20)13-16(2)24-26(7,8)18(3,4)5/h9-12,16,20H,13-14H2,1-8H3/t16-,19+/m1/s1
InChIKeyFSBROIKNWRRVHW-APWZRJJASA-N
XLogP4.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate (CID 11350192) is [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@](C)(O)C[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate?
The InChIKey is FSBROIKNWRRVHW-APWZRJJASA-N. The full InChI is InChI=1S/C19H34O5SSi/c1-15-9-11-17(12-10-15)25(21,22)23-14-19(6,20)13-16(2)24-26(7,8)18(3,4)5/h9-12,16,20H,13-14H2,1-8H3/t16-,19+/m1/s1.
What are the key properties of [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate?
[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate has a molecular weight of 402.63 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-methylpentyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11350192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).