[(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate

C40H48F6O8S2Si2 — CID 23254753

IUPAC[(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OC[C@H](CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H48F6O8S2Si2/c1-37(2,3)57(33-19-11-7-12-20-33,34-21-13-8-14-22-34)51-29-31(53-55(47,48)39(41,42)43)27-28-32(54-56(49,50)40(44,45)46)30-52-58(38(4,5)6,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-26,31-32H,27-30H2,1-6H3/t31-,32-/m0/s1
InChIKeyXFQFRZDCZVWIEI-ACHIHNKUSA-N
MW891.11 g/mol
LogP7.39
Rot. Bonds17

About [(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate

[(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate (PubChem CID 23254753) has the molecular formula C40H48F6O8S2Si2 and a molecular weight of 891.11 g/mol. Its IUPAC name is [(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate
PubChem CID23254753
Molecular FormulaC40H48F6O8S2Si2
Molecular Weight891.11 g/mol
Exact Mass890.22
IUPAC Name[(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate
SMILESCC(C)(C)[Si](OC[C@H](CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H48F6O8S2Si2/c1-37(2,3)57(33-19-11-7-12-20-33,34-21-13-8-14-22-34)51-29-31(53-55(47,48)39(41,42)43)27-28-32(54-56(49,50)40(44,45)46)30-52-58(38(4,5)6,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-26,31-32H,27-30H2,1-6H3/t31-,32-/m0/s1
InChIKeyXFQFRZDCZVWIEI-ACHIHNKUSA-N
XLogP7.39
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.11
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]hexane-2,5-diol
CID 10746539
[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl] methanesulfonate
CID 140814430
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-1-ol
CID 11771817
[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-(2-methylsulfonyloxyethoxy)butyl] methanesulfonate
CID 10506738
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036
(3S,5R)-6-[tert-butyl(diphenyl)silyl]oxy-3,5-dimethylhexan-1-ol
CID 14704794
1-[tert-butyl(diphenyl)silyl]oxy-3-methoxypropan-2-ol
CID 172588590
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-chloropropan-2-ol
CID 124630717
(2R)-1-[tert-butyl(diphenyl)silyl]oxy-3-sulfanylpropan-2-ol
CID 15451317
[(2R)-5-bromo-2-methylpentoxy]-tert-butyl-diphenylsilane
CID 15282997
3-[tert-butyl(diphenyl)silyl]oxy-2-phenylpropanoic acid
CID 168947861
(2R)-2-amino-3-[tert-butyl(diphenyl)silyl]oxypropan-1-ol
CID 129407863

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate (CID 23254753) is [(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate is CC(C)(C)[Si](OC[C@H](CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate?
The InChIKey is XFQFRZDCZVWIEI-ACHIHNKUSA-N. The full InChI is InChI=1S/C40H48F6O8S2Si2/c1-37(2,3)57(33-19-11-7-12-20-33,34-21-13-8-14-22-34)51-29-31(53-55(47,48)39(41,42)43)27-28-32(54-56(49,50)40(44,45)46)30-52-58(38(4,5)6,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-26,31-32H,27-30H2,1-6H3/t31-,32-/m0/s1.
What are the key properties of [(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate?
[(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate has a molecular weight of 891.11 g/mol, XLogP of 7.39, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-1,6-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(trifluoromethylsulfonyloxy)hexan-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 23254753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).