[(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate

C46H55BrO5SSi2 — CID 10898194

IUPAC[(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate
SMILESCC(=O)O[C@H](C[C@@H](CS(=[18O])c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](Br)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H55BrO5SSi2/c1-36(48)51-44(43(47)34-50-54(45(2,3)4,39-25-15-9-16-26-39)40-27-17-10-18-28-40)33-37(35-53(49)38-23-13-8-14-24-38)52-55(46(5,6)7,41-29-19-11-20-30-41)42-31-21-12-22-32-42/h8-32,37,43-44H,33-35H2,1-7H3/t37-,43-,44+,53?/m0/s1/i49+2
InChIKeyGXEXHDICFFPCHG-JPCFRYADSA-N
MW858.08 g/mol
LogP8.40
Rot. Bonds16

About [(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate

[(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate (PubChem CID 10898194) has the molecular formula C46H55BrO5SSi2 and a molecular weight of 858.08 g/mol. Its IUPAC name is [(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate
PubChem CID10898194
Molecular FormulaC46H55BrO5SSi2
Molecular Weight858.08 g/mol
Exact Mass856.25
IUPAC Name[(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate
SMILESCC(=O)O[C@H](C[C@@H](CS(=[18O])c1ccccc1)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](Br)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H55BrO5SSi2/c1-36(48)51-44(43(47)34-50-54(45(2,3)4,39-25-15-9-16-26-39)40-27-17-10-18-28-40)33-37(35-53(49)38-23-13-8-14-24-38)52-55(46(5,6)7,41-29-19-11-20-30-41)42-31-21-12-22-32-42/h8-32,37,43-44H,33-35H2,1-7H3/t37-,43-,44+,53?/m0/s1/i49+2
InChIKeyGXEXHDICFFPCHG-JPCFRYADSA-N
XLogP8.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.08
LogP ≤ 58.40
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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate?
The IUPAC name of [(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate (CID 10898194) is [(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate?
The canonical SMILES for [(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate is CC(=O)O[C@H](C[C@@H](CS(=[18O])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,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate?
The InChIKey is GXEXHDICFFPCHG-JPCFRYADSA-N. The full InChI is InChI=1S/C46H55BrO5SSi2/c1-36(48)51-44(43(47)34-50-54(45(2,3)4,39-25-15-9-16-26-39)40-27-17-10-18-28-40)33-37(35-53(49)38-23-13-8-14-24-38)52-55(46(5,6)7,41-29-19-11-20-30-41)42-31-21-12-22-32-42/h8-32,37,43-44H,33-35H2,1-7H3/t37-,43-,44+,53?/m0/s1/i49+2.
What are the key properties of [(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate?
[(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate has a molecular weight of 858.08 g/mol, XLogP of 8.40, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-6-(benzenesulfinyl)-2-bromo-1,5-bis[[tert-butyl(diphenyl)silyl]oxy]hexan-3-yl] acetate is sourced from PubChem (CID 10898194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).