About methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate
methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate (PubChem CID 11135620) has the molecular formula C30H46O7SSi
and a molecular weight of 578.84 g/mol. Its IUPAC name is methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate.
Molecular Properties
| Compound Name | methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate |
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| PubChem CID | 11135620 |
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| Molecular Formula | C30H46O7SSi |
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| Molecular Weight | 578.84 g/mol |
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| Exact Mass | 578.27 |
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| IUPAC Name | methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate |
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| SMILES | CC#CCCC(/C=C(/CO[Si](C)(C)C(C)(C)C)CC(C(=O)OC)S(=O)(=O)c1ccccc1)OC1CCCCO1 |
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| InChI | InChI=1S/C30H46O7SSi/c1-8-9-11-16-25(37-28-19-14-15-20-35-28)21-24(23-36-39(6,7)30(2,3)4)22-27(29(31)34-5)38(32,33)26-17-12-10-13-18-26/h10,12-13,17-18,21,25,27-28H,11,14-16,19-20,22-23H2,1-7H3/b24-21+ |
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| InChIKey | GEZXCVHKVNILAV-DARPEHSRSA-N |
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| XLogP | 6.06 |
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| TPSA | 88.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.84 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate?
The IUPAC name of methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate (CID 11135620) is methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate.
What is the SMILES notation for methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate?
The canonical SMILES for methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate is CC#CCCC(/C=C(/CO[Si](C)(C)C(C)(C)C)CC(C(=O)OC)S(=O)(=O)c1ccccc1)OC1CCCCO1.
What is the InChIKey of methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate?
The InChIKey is GEZXCVHKVNILAV-DARPEHSRSA-N. The full InChI is InChI=1S/C30H46O7SSi/c1-8-9-11-16-25(37-28-19-14-15-20-35-28)21-24(23-36-39(6,7)30(2,3)4)22-27(29(31)34-5)38(32,33)26-17-12-10-13-18-26/h10,12-13,17-18,21,25,27-28H,11,14-16,19-20,22-23H2,1-7H3/b24-21+.
What are the key properties of methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate?
methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate has a molecular weight of 578.84 g/mol, XLogP of 6.06, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(benzenesulfonyl)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(oxan-2-yloxy)undec-4-en-9-ynoate is sourced from PubChem (CID 11135620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).