About [(2R)-2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate
[(2R)-2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate (PubChem CID 134817645) has the molecular formula C29H52O10SSi
and a molecular weight of 620.88 g/mol. Its IUPAC name is [(2R)-2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | [(2R)-2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate |
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| PubChem CID | 134817645 |
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| Molecular Formula | C29H52O10SSi |
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| Molecular Weight | 620.88 g/mol |
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| Exact Mass | 620.31 |
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| IUPAC Name | [(2R)-2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate |
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| SMILES | Cc1ccc(S(=O)(=O)OC[C@@H](COC2CCCCO2)OCCOCCOCCOCCO[Si](C)(C)C(C)(C)C)cc1 |
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| InChI | InChI=1S/C29H52O10SSi/c1-25-10-12-27(13-11-25)40(30,31)38-24-26(23-37-28-9-7-8-14-36-28)35-21-19-33-17-15-32-16-18-34-20-22-39-41(5,6)29(2,3)4/h10-13,26,28H,7-9,14-24H2,1-6H3/t26-,28?/m1/s1 |
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| InChIKey | AJOCFRMJBCRCJQ-HSLSYKTRSA-N |
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| XLogP | 4.70 |
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| TPSA | 107.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 620.88 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate (CID 134817645) is [(2R)-2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@@H](COC2CCCCO2)OCCOCCOCCOCCO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(2R)-2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
The InChIKey is AJOCFRMJBCRCJQ-HSLSYKTRSA-N. The full InChI is InChI=1S/C29H52O10SSi/c1-25-10-12-27(13-11-25)40(30,31)38-24-26(23-37-28-9-7-8-14-36-28)35-21-19-33-17-15-32-16-18-34-20-22-39-41(5,6)29(2,3)4/h10-13,26,28H,7-9,14-24H2,1-6H3/t26-,28?/m1/s1.
What are the key properties of [(2R)-2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate?
[(2R)-2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate has a molecular weight of 620.88 g/mol, XLogP of 4.70, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3-(oxan-2-yloxy)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134817645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).