About tert-butyl-[[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-oxothietan-3-yl]methoxy]-diphenylsilane
tert-butyl-[[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-oxothietan-3-yl]methoxy]-diphenylsilane (PubChem CID 134882017) has the molecular formula C37H46O3SSi2
and a molecular weight of 627.01 g/mol. Its IUPAC name is tert-butyl-[[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-oxothietan-3-yl]methoxy]-diphenylsilane.
Molecular Properties
| Compound Name | tert-butyl-[[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-oxothietan-3-yl]methoxy]-diphenylsilane |
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| PubChem CID | 134882017 |
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| Molecular Formula | C37H46O3SSi2 |
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| Molecular Weight | 627.01 g/mol |
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| Exact Mass | 626.27 |
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| IUPAC Name | tert-butyl-[[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-oxothietan-3-yl]methoxy]-diphenylsilane |
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| SMILES | CC(C)(C)[Si](OC[C@H]1CS(=O)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C37H46O3SSi2/c1-36(2,3)42(31-19-11-7-12-20-31,32-21-13-8-14-22-32)39-27-30-29-41(38)35(30)28-40-43(37(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-26,30,35H,27-29H2,1-6H3/t30-,35+,41?/m0/s1 |
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| InChIKey | FIEFSIYUCWWTSU-NNBFMXLYSA-N |
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| XLogP | 5.89 |
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| TPSA | 35.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.01 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-oxothietan-3-yl]methoxy]-diphenylsilane?
The IUPAC name of tert-butyl-[[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-oxothietan-3-yl]methoxy]-diphenylsilane (CID 134882017) is tert-butyl-[[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-oxothietan-3-yl]methoxy]-diphenylsilane.
What is the SMILES notation for tert-butyl-[[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-oxothietan-3-yl]methoxy]-diphenylsilane?
The canonical SMILES for tert-butyl-[[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-oxothietan-3-yl]methoxy]-diphenylsilane is CC(C)(C)[Si](OC[C@H]1CS(=O)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl-[[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-oxothietan-3-yl]methoxy]-diphenylsilane?
The InChIKey is FIEFSIYUCWWTSU-NNBFMXLYSA-N. The full InChI is InChI=1S/C37H46O3SSi2/c1-36(2,3)42(31-19-11-7-12-20-31,32-21-13-8-14-22-32)39-27-30-29-41(38)35(30)28-40-43(37(4,5)6,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-26,30,35H,27-29H2,1-6H3/t30-,35+,41?/m0/s1.
What are the key properties of tert-butyl-[[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-oxothietan-3-yl]methoxy]-diphenylsilane?
tert-butyl-[[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-oxothietan-3-yl]methoxy]-diphenylsilane has a molecular weight of 627.01 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-oxothietan-3-yl]methoxy]-diphenylsilane is sourced from PubChem (CID 134882017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).