About tert-butyl-[(1S,4R)-3-iodo-4-trimethylsilyloxy-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-yl]oxy-dimethylsilane
tert-butyl-[(1S,4R)-3-iodo-4-trimethylsilyloxy-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-yl]oxy-dimethylsilane (PubChem CID 11156702) has the molecular formula C20H39IO2Si3
and a molecular weight of 522.69 g/mol. Its IUPAC name is tert-butyl-[(1S,4R)-3-iodo-4-trimethylsilyloxy-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-yl]oxy-dimethylsilane.
Molecular Properties
| Compound Name | tert-butyl-[(1S,4R)-3-iodo-4-trimethylsilyloxy-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-yl]oxy-dimethylsilane |
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| PubChem CID | 11156702 |
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| Molecular Formula | C20H39IO2Si3 |
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| Molecular Weight | 522.69 g/mol |
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| Exact Mass | 522.13 |
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| IUPAC Name | tert-butyl-[(1S,4R)-3-iodo-4-trimethylsilyloxy-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-yl]oxy-dimethylsilane |
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| SMILES | CC(C)(C)[Si](C)(C)O[C@@H]1C=C(I)[C@](CC#C[Si](C)(C)C)(O[Si](C)(C)C)C1 |
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| InChI | InChI=1S/C20H39IO2Si3/c1-19(2,3)26(10,11)22-17-15-18(21)20(16-17,23-25(7,8)9)13-12-14-24(4,5)6/h15,17H,13,16H2,1-11H3/t17-,20-/m1/s1 |
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| InChIKey | HOBPDMQJBDAALJ-YLJYHZDGSA-N |
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| XLogP | 6.96 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.69 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[(1S,4R)-3-iodo-4-trimethylsilyloxy-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,4R)-3-iodo-4-trimethylsilyloxy-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-yl]oxy-dimethylsilane (CID 11156702) is tert-butyl-[(1S,4R)-3-iodo-4-trimethylsilyloxy-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,4R)-3-iodo-4-trimethylsilyloxy-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,4R)-3-iodo-4-trimethylsilyloxy-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-yl]oxy-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@H]1C=C(I)[C@](CC#C[Si](C)(C)C)(O[Si](C)(C)C)C1.
What is the InChIKey of tert-butyl-[(1S,4R)-3-iodo-4-trimethylsilyloxy-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-yl]oxy-dimethylsilane?
The InChIKey is HOBPDMQJBDAALJ-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H39IO2Si3/c1-19(2,3)26(10,11)22-17-15-18(21)20(16-17,23-25(7,8)9)13-12-14-24(4,5)6/h15,17H,13,16H2,1-11H3/t17-,20-/m1/s1.
What are the key properties of tert-butyl-[(1S,4R)-3-iodo-4-trimethylsilyloxy-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-yl]oxy-dimethylsilane?
tert-butyl-[(1S,4R)-3-iodo-4-trimethylsilyloxy-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-yl]oxy-dimethylsilane has a molecular weight of 522.69 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,4R)-3-iodo-4-trimethylsilyloxy-4-(3-trimethylsilylprop-2-ynyl)cyclopent-2-en-1-yl]oxy-dimethylsilane is sourced from PubChem (CID 11156702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).