methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate

C19H32O6SSi — CID 87355913

IUPACmethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C19H32O6SSi/c1-9-16(25-27(7,8)19(3,4)5)17(18(20)23-6)24-26(21,22)15-12-10-14(2)11-13-15/h10-13,16-17H,9H2,1-8H3/t16-,17+/m0/s1
InChIKeyBOGQAMAVQZNWQH-DLBZAZTESA-N
MW416.61 g/mol
LogP4.04
Rot. Bonds8

About methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate

methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate (PubChem CID 87355913) has the molecular formula C19H32O6SSi and a molecular weight of 416.61 g/mol. Its IUPAC name is methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate
PubChem CID87355913
Molecular FormulaC19H32O6SSi
Molecular Weight416.61 g/mol
Exact Mass416.17
IUPAC Namemethyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C19H32O6SSi/c1-9-16(25-27(7,8)19(3,4)5)17(18(20)23-6)24-26(21,22)15-12-10-14(2)11-13-15/h10-13,16-17H,9H2,1-8H3/t16-,17+/m0/s1
InChIKeyBOGQAMAVQZNWQH-DLBZAZTESA-N
XLogP4.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.04
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 (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate?
The IUPAC name of methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate (CID 87355913) is methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate.
What is the SMILES notation for methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate?
The canonical SMILES for methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](OS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate?
The InChIKey is BOGQAMAVQZNWQH-DLBZAZTESA-N. The full InChI is InChI=1S/C19H32O6SSi/c1-9-16(25-27(7,8)19(3,4)5)17(18(20)23-6)24-26(21,22)15-12-10-14(2)11-13-15/h10-13,16-17H,9H2,1-8H3/t16-,17+/m0/s1.
What are the key properties of methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate?
methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate has a molecular weight of 416.61 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyloxypentanoate is sourced from PubChem (CID 87355913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).