About [3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane
[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 135054934) has the molecular formula C37H64O5SSi3
and a molecular weight of 705.24 g/mol. Its IUPAC name is [3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane.
Molecular Properties
| Compound Name | [3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane |
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| PubChem CID | 135054934 |
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| Molecular Formula | C37H64O5SSi3 |
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| Molecular Weight | 705.24 g/mol |
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| Exact Mass | 704.38 |
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| IUPAC Name | [3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane |
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| SMILES | CC(C)(C)[Si](C)(C)OC1C(COCc2ccccc2)OC(Sc2ccccc2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C37H64O5SSi3/c1-35(2,3)44(10,11)40-31-30(27-38-26-28-22-18-16-19-23-28)39-34(43-29-24-20-17-21-25-29)33(42-46(14,15)37(7,8)9)32(31)41-45(12,13)36(4,5)6/h16-25,30-34H,26-27H2,1-15H3 |
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| InChIKey | LEDIXNGVZKZSJG-UHFFFAOYSA-N |
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| XLogP | 10.89 |
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| TPSA | 46.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 705.24 |
| LogP ≤ 5 | 10.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 [3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane (CID 135054934) is [3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC1C(COCc2ccccc2)OC(Sc2ccccc2)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is LEDIXNGVZKZSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64O5SSi3/c1-35(2,3)44(10,11)40-31-30(27-38-26-28-22-18-16-19-23-28)39-34(43-29-24-20-17-21-25-29)33(42-46(14,15)37(7,8)9)32(31)41-45(12,13)36(4,5)6/h16-25,30-34H,26-27H2,1-15H3.
What are the key properties of [3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane?
[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 705.24 g/mol, XLogP of 10.89, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 135054934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).