[(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane

C46H57BrO5SSi2 — CID 102528225

IUPAC[(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane
SMILESCOCO[C@H](C[C@@H](CS(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](Br)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H57BrO5SSi2/c1-45(2,3)54(39-25-15-9-16-26-39,40-27-17-10-18-28-40)51-34-43(47)44(50-36-49-7)33-37(35-53(48)38-23-13-8-14-24-38)52-55(46(4,5)6,41-29-19-11-20-30-41)42-31-21-12-22-32-42/h8-32,37,43-44H,33-36H2,1-7H3/t37-,43-,44+,53?/m0/s1
InChIKeyFQAMUOFZIDRLHO-LHJWZXIASA-N
MW858.10 g/mol
LogP8.46
Rot. Bonds18

About [(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane

[(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 102528225) has the molecular formula C46H57BrO5SSi2 and a molecular weight of 858.10 g/mol. Its IUPAC name is [(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane
PubChem CID102528225
Molecular FormulaC46H57BrO5SSi2
Molecular Weight858.10 g/mol
Exact Mass856.26
IUPAC Name[(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane
SMILESCOCO[C@H](C[C@@H](CS(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](Br)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H57BrO5SSi2/c1-45(2,3)54(39-25-15-9-16-26-39,40-27-17-10-18-28-40)51-34-43(47)44(50-36-49-7)33-37(35-53(48)38-23-13-8-14-24-38)52-55(46(4,5)6,41-29-19-11-20-30-41)42-31-21-12-22-32-42/h8-32,37,43-44H,33-36H2,1-7H3/t37-,43-,44+,53?/m0/s1
InChIKeyFQAMUOFZIDRLHO-LHJWZXIASA-N
XLogP8.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.10
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane (CID 102528225) is [(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane is COCO[C@H](C[C@@H](CS(=O)c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](Br)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane?
The InChIKey is FQAMUOFZIDRLHO-LHJWZXIASA-N. The full InChI is InChI=1S/C46H57BrO5SSi2/c1-45(2,3)54(39-25-15-9-16-26-39,40-27-17-10-18-28-40)51-34-43(47)44(50-36-49-7)33-37(35-53(48)38-23-13-8-14-24-38)52-55(46(4,5)6,41-29-19-11-20-30-41)42-31-21-12-22-32-42/h8-32,37,43-44H,33-36H2,1-7H3/t37-,43-,44+,53?/m0/s1.
What are the key properties of [(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane?
[(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane has a molecular weight of 858.10 g/mol, XLogP of 8.46, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-1-(benzenesulfinyl)-5-bromo-6-[tert-butyl(diphenyl)silyl]oxy-4-(methoxymethoxy)hexan-2-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 102528225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).