tert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane

C56H78O4Si2 — CID 101162327

IUPACtert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane
SMILESCC1(C)[C@@H](COCC#CCOC[C@H]2CC[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2(C)C)CC[C@@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C56H78O4Si2/c1-51(2,3)61(47-27-17-13-18-28-47,48-29-19-14-20-30-48)59-43-55(11)37-35-45(53(55,7)8)41-57-39-25-26-40-58-42-46-36-38-56(12,54(46,9)10)44-60-62(52(4,5)6,49-31-21-15-22-32-49)50-33-23-16-24-34-50/h13-24,27-34,45-46H,35-44H2,1-12H3/t45-,46-,55+,56+/m1/s1
InChIKeyCEUNYJOPLNJUOB-ONNFVODUSA-N
MW871.41 g/mol
LogP11.06
Rot. Bonds16

About tert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane

tert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane (PubChem CID 101162327) has the molecular formula C56H78O4Si2 and a molecular weight of 871.41 g/mol. Its IUPAC name is tert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane
PubChem CID101162327
Molecular FormulaC56H78O4Si2
Molecular Weight871.41 g/mol
Exact Mass870.54
IUPAC Nametert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane
SMILESCC1(C)[C@@H](COCC#CCOC[C@H]2CC[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2(C)C)CC[C@@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C56H78O4Si2/c1-51(2,3)61(47-27-17-13-18-28-47,48-29-19-14-20-30-48)59-43-55(11)37-35-45(53(55,7)8)41-57-39-25-26-40-58-42-46-36-38-56(12,54(46,9)10)44-60-62(52(4,5)6,49-31-21-15-22-32-49)50-33-23-16-24-34-50/h13-24,27-34,45-46H,35-44H2,1-12H3/t45-,46-,55+,56+/m1/s1
InChIKeyCEUNYJOPLNJUOB-ONNFVODUSA-N
XLogP11.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.41
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane (CID 101162327) is tert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane is CC1(C)[C@@H](COCC#CCOC[C@H]2CC[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C2(C)C)CC[C@@]1(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane?
The InChIKey is CEUNYJOPLNJUOB-ONNFVODUSA-N. The full InChI is InChI=1S/C56H78O4Si2/c1-51(2,3)61(47-27-17-13-18-28-47,48-29-19-14-20-30-48)59-43-55(11)37-35-45(53(55,7)8)41-57-39-25-26-40-58-42-46-36-38-56(12,54(46,9)10)44-60-62(52(4,5)6,49-31-21-15-22-32-49)50-33-23-16-24-34-50/h13-24,27-34,45-46H,35-44H2,1-12H3/t45-,46-,55+,56+/m1/s1.
What are the key properties of tert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane?
tert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane has a molecular weight of 871.41 g/mol, XLogP of 11.06, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,3S)-3-[4-[[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,3-trimethylcyclopentyl]methoxy]but-2-ynoxymethyl]-1,2,2-trimethylcyclopentyl]methoxy]-diphenylsilane is sourced from PubChem (CID 101162327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).