About [3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane
[3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane (PubChem CID 58654292) has the molecular formula C36H62O3Si3
and a molecular weight of 627.15 g/mol. Its IUPAC name is [3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane.
Molecular Properties
| Compound Name | [3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane |
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| PubChem CID | 58654292 |
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| Molecular Formula | C36H62O3Si3 |
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| Molecular Weight | 627.15 g/mol |
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| Exact Mass | 626.40 |
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| IUPAC Name | [3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane |
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| SMILES | C[Si](C)(CCCCCCC1CO1)c1cc([Si](C)(C)CCC2CCC3OC3C2)cc([Si](C)(C)CCC2CCC3OC3C2)c1 |
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| InChI | InChI=1S/C36H62O3Si3/c1-40(2,18-10-8-7-9-11-29-26-37-29)30-23-31(41(3,4)19-16-27-12-14-33-35(21-27)38-33)25-32(24-30)42(5,6)20-17-28-13-15-34-36(22-28)39-34/h23-25,27-29,33-36H,7-22,26H2,1-6H3 |
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| InChIKey | UNITTYXXRFCCSQ-UHFFFAOYSA-N |
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| XLogP | 7.70 |
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| TPSA | 37.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 627.15 |
| LogP ≤ 5 | 7.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane?
The IUPAC name of [3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane (CID 58654292) is [3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane.
What is the SMILES notation for [3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane?
The canonical SMILES for [3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane is C[Si](C)(CCCCCCC1CO1)c1cc([Si](C)(C)CCC2CCC3OC3C2)cc([Si](C)(C)CCC2CCC3OC3C2)c1.
What is the InChIKey of [3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane?
The InChIKey is UNITTYXXRFCCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62O3Si3/c1-40(2,18-10-8-7-9-11-29-26-37-29)30-23-31(41(3,4)19-16-27-12-14-33-35(21-27)38-33)25-32(24-30)42(5,6)20-17-28-13-15-34-36(22-28)39-34/h23-25,27-29,33-36H,7-22,26H2,1-6H3.
What are the key properties of [3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane?
[3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane has a molecular weight of 627.15 g/mol, XLogP of 7.70, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[dimethyl-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]silyl]phenyl]-dimethyl-[6-(oxiran-2-yl)hexyl]silane is sourced from PubChem (CID 58654292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).