tert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane

C49H72O5Si2 — CID 138975876

IUPACtert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane
SMILESC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](OCc1ccccc1)[C@@H](C)C#C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C49H72O5Si2/c1-37(29-30-41-31-33-49(11,52-41)44-32-34-48(10,53-44)39(3)54-55(12,13)46(4,5)6)45(50-36-40-23-17-14-18-24-40)38(2)35-51-56(47(7,8)9,42-25-19-15-20-26-42)43-27-21-16-22-28-43/h14-28,37-39,41,44-45H,31-36H2,1-13H3/t37-,38+,39+,41+,44+,45-,48-,49-/m0/s1
InChIKeyZGUMIEPYMOOQDB-TYQLVTHNSA-N
MW797.28 g/mol
LogP10.71
Rot. Bonds14

About tert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane

tert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane (PubChem CID 138975876) has the molecular formula C49H72O5Si2 and a molecular weight of 797.28 g/mol. Its IUPAC name is tert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane
PubChem CID138975876
Molecular FormulaC49H72O5Si2
Molecular Weight797.28 g/mol
Exact Mass796.49
IUPAC Nametert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane
SMILESC[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](OCc1ccccc1)[C@@H](C)C#C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O[Si](C)(C)C(C)(C)C)O2)O1
InChIInChI=1S/C49H72O5Si2/c1-37(29-30-41-31-33-49(11,52-41)44-32-34-48(10,53-44)39(3)54-55(12,13)46(4,5)6)45(50-36-40-23-17-14-18-24-40)38(2)35-51-56(47(7,8)9,42-25-19-15-20-26-42)43-27-21-16-22-28-43/h14-28,37-39,41,44-45H,31-36H2,1-13H3/t37-,38+,39+,41+,44+,45-,48-,49-/m0/s1
InChIKeyZGUMIEPYMOOQDB-TYQLVTHNSA-N
XLogP10.71
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.28
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920664
(2S,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-3-phenylmethoxypentanal
CID 14394625
(2S,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylpentan-1-ol
CID 23248208
tert-butyl-[(2S,3S,4R,5S,6S)-2-methoxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptoxy]-diphenylsilane
CID 11556737
(E,4R,5R,6R,7R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2,5,7-trimethyloct-2-en-1-ol
CID 57387274
(4R)-4-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 164670630
tert-butyl-[(2R,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(3,4-dimethoxyphenyl)methoxy]-2-methylhex-5-enoxy]-diphenylsilane
CID 101039117
(2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol
CID 11542185
(E,2S,3R,4R,8S)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-3-phenylmethoxynon-5-ene-1,7-diol
CID 102175420
(E,2R,3S,4R,8S)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-3-phenylmethoxynon-5-ene-1,7-diol
CID 135008817
(2R,3R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-4-phenylmethoxyhexan-3-ol
CID 10546896
(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-1-[(2R,3R)-2-methyl-3-(2-phenylmethoxyethyl)oxiran-2-yl]propan-1-ol
CID 11752701

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane (CID 138975876) is tert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane is C[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](OCc1ccccc1)[C@@H](C)C#C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O[Si](C)(C)C(C)(C)C)O2)O1.
What is the InChIKey of tert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane?
The InChIKey is ZGUMIEPYMOOQDB-TYQLVTHNSA-N. The full InChI is InChI=1S/C49H72O5Si2/c1-37(29-30-41-31-33-49(11,52-41)44-32-34-48(10,53-44)39(3)54-55(12,13)46(4,5)6)45(50-36-40-23-17-14-18-24-40)38(2)35-51-56(47(7,8)9,42-25-19-15-20-26-42)43-27-21-16-22-28-43/h14-28,37-39,41,44-45H,31-36H2,1-13H3/t37-,38+,39+,41+,44+,45-,48-,49-/m0/s1.
What are the key properties of tert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane?
tert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane has a molecular weight of 797.28 g/mol, XLogP of 10.71, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3S,4S)-6-[(2S,5S)-5-[(2R,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]-2,4-dimethyl-3-phenylmethoxyhex-5-ynoxy]-diphenylsilane is sourced from PubChem (CID 138975876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).