About tert-butyl-[(2R,3R)-7-iodo-2-(methoxymethoxy)-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxy-dimethylsilane
tert-butyl-[(2R,3R)-7-iodo-2-(methoxymethoxy)-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxy-dimethylsilane (PubChem CID 90949420) has the molecular formula C24H51IO4Si2
and a molecular weight of 586.74 g/mol. Its IUPAC name is tert-butyl-[(2R,3R)-7-iodo-2-(methoxymethoxy)-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxy-dimethylsilane.
Molecular Properties
| Compound Name | tert-butyl-[(2R,3R)-7-iodo-2-(methoxymethoxy)-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxy-dimethylsilane |
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| PubChem CID | 90949420 |
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| Molecular Formula | C24H51IO4Si2 |
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| Molecular Weight | 586.74 g/mol |
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| Exact Mass | 586.24 |
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| IUPAC Name | tert-butyl-[(2R,3R)-7-iodo-2-(methoxymethoxy)-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxy-dimethylsilane |
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| SMILES | COCO[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](CCC=CI)O[Si](C)(C)C(C)(C)C |
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| InChI | InChI=1S/C24H51IO4Si2/c1-19(2)31(20(3)4,21(5)6)28-17-23(27-18-26-10)22(15-13-14-16-25)29-30(11,12)24(7,8)9/h14,16,19-23H,13,15,17-18H2,1-12H3/t22-,23-/m1/s1 |
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| InChIKey | BNLJORPCWQZSHL-DHIUTWEWSA-N |
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| XLogP | 8.29 |
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| TPSA | 36.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.74 |
| LogP ≤ 5 | 8.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[(2R,3R)-7-iodo-2-(methoxymethoxy)-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R,3R)-7-iodo-2-(methoxymethoxy)-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxy-dimethylsilane (CID 90949420) is tert-butyl-[(2R,3R)-7-iodo-2-(methoxymethoxy)-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R,3R)-7-iodo-2-(methoxymethoxy)-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R,3R)-7-iodo-2-(methoxymethoxy)-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxy-dimethylsilane is COCO[C@H](CO[Si](C(C)C)(C(C)C)C(C)C)[C@@H](CCC=CI)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R,3R)-7-iodo-2-(methoxymethoxy)-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxy-dimethylsilane?
The InChIKey is BNLJORPCWQZSHL-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H51IO4Si2/c1-19(2)31(20(3)4,21(5)6)28-17-23(27-18-26-10)22(15-13-14-16-25)29-30(11,12)24(7,8)9/h14,16,19-23H,13,15,17-18H2,1-12H3/t22-,23-/m1/s1.
What are the key properties of tert-butyl-[(2R,3R)-7-iodo-2-(methoxymethoxy)-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxy-dimethylsilane?
tert-butyl-[(2R,3R)-7-iodo-2-(methoxymethoxy)-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxy-dimethylsilane has a molecular weight of 586.74 g/mol, XLogP of 8.29, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R,3R)-7-iodo-2-(methoxymethoxy)-1-tri(propan-2-yl)silyloxyhept-6-en-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 90949420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).