About [(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol
[(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol (PubChem CID 11763350) has the molecular formula C31H39NO4SSi
and a molecular weight of 549.81 g/mol. Its IUPAC name is [(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol.
Molecular Properties
| Compound Name | [(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol |
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| PubChem CID | 11763350 |
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| Molecular Formula | C31H39NO4SSi |
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| Molecular Weight | 549.81 g/mol |
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| Exact Mass | 549.24 |
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| IUPAC Name | [(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol |
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| SMILES | Cc1ccc(S(=O)(=O)N2CC3(CC3CO)C[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1 |
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| InChI | InChI=1S/C31H39NO4SSi/c1-24-15-17-27(18-16-24)37(34,35)32-23-31(19-25(31)21-33)20-26(32)22-36-38(30(2,3)4,28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,25-26,33H,19-23H2,1-4H3/t25?,26-,31?/m0/s1 |
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| InChIKey | IFEKFQVNRWRBPT-GFKDGEDWSA-N |
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| XLogP | 4.33 |
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| TPSA | 66.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 549.81 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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 [(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol?
The IUPAC name of [(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol (CID 11763350) is [(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol.
What is the SMILES notation for [(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol?
The canonical SMILES for [(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol is Cc1ccc(S(=O)(=O)N2CC3(CC3CO)C[C@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of [(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol?
The InChIKey is IFEKFQVNRWRBPT-GFKDGEDWSA-N. The full InChI is InChI=1S/C31H39NO4SSi/c1-24-15-17-27(18-16-24)37(34,35)32-23-31(19-25(31)21-33)20-26(32)22-36-38(30(2,3)4,28-11-7-5-8-12-28)29-13-9-6-10-14-29/h5-18,25-26,33H,19-23H2,1-4H3/t25?,26-,31?/m0/s1.
What are the key properties of [(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol?
[(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol has a molecular weight of 549.81 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-2-yl]methanol is sourced from PubChem (CID 11763350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).