tert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane

C22H46O2Si2 — CID 86602897

IUPACtert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane
SMILESC#C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O2Si2/c1-14-18(2)20(24-26(12,13)22(7,8)9)19(3)16-15-17-23-25(10,11)21(4,5)6/h1,18-20H,15-17H2,2-13H3/t18-,19-,20-/m0/s1
InChIKeyAHESXNGICPESFS-UFYCRDLUSA-N
MW398.78 g/mol
LogP7.08
Rot. Bonds9

About tert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane

tert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane (PubChem CID 86602897) has the molecular formula C22H46O2Si2 and a molecular weight of 398.78 g/mol. Its IUPAC name is tert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane
PubChem CID86602897
Molecular FormulaC22H46O2Si2
Molecular Weight398.78 g/mol
Exact Mass398.30
IUPAC Nametert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane
SMILESC#C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H46O2Si2/c1-14-18(2)20(24-26(12,13)22(7,8)9)19(3)16-15-17-23-25(10,11)21(4,5)6/h1,18-20H,15-17H2,2-13H3/t18-,19-,20-/m0/s1
InChIKeyAHESXNGICPESFS-UFYCRDLUSA-N
XLogP7.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.78
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane (CID 86602897) is tert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane is C#C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane?
The InChIKey is AHESXNGICPESFS-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H46O2Si2/c1-14-18(2)20(24-26(12,13)22(7,8)9)19(3)16-15-17-23-25(10,11)21(4,5)6/h1,18-20H,15-17H2,2-13H3/t18-,19-,20-/m0/s1.
What are the key properties of tert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane?
tert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane has a molecular weight of 398.78 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-ynoxy]-dimethylsilane is sourced from PubChem (CID 86602897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).