About [(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate
[(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate (PubChem CID 58918261) has the molecular formula C23H48O5Si2
and a molecular weight of 460.80 g/mol. Its IUPAC name is [(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate.
Molecular Properties
| Compound Name | [(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate |
|---|
| PubChem CID | 58918261 |
|---|
| Molecular Formula | C23H48O5Si2 |
|---|
| Molecular Weight | 460.80 g/mol |
|---|
| Exact Mass | 460.30 |
|---|
| IUPAC Name | [(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate |
|---|
| SMILES | CC(=O)OCCCC/C=C/C(O)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C |
|---|
| InChI | InChI=1S/C23H48O5Si2/c1-20(24)26-17-15-13-12-14-16-23(25,18-27-29(8,9)21(2,3)4)19-28-30(10,11)22(5,6)7/h14,16,25H,12-13,15,17-19H2,1-11H3/b16-14+ |
|---|
| InChIKey | VREXQBGLLDRJSU-JQIJEIRASA-N |
|---|
| XLogP | 6.05 |
|---|
| TPSA | 64.99 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 460.80 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze [(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate?
The IUPAC name of [(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate (CID 58918261) is [(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate.
What is the SMILES notation for [(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate?
The canonical SMILES for [(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate is CC(=O)OCCCC/C=C/C(O)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate?
The InChIKey is VREXQBGLLDRJSU-JQIJEIRASA-N. The full InChI is InChI=1S/C23H48O5Si2/c1-20(24)26-17-15-13-12-14-16-23(25,18-27-29(8,9)21(2,3)4)19-28-30(10,11)22(5,6)7/h14,16,25H,12-13,15,17-19H2,1-11H3/b16-14+.
What are the key properties of [(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate?
[(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate has a molecular weight of 460.80 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-[tert-butyl(dimethyl)silyl]oxy-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxyoct-5-enyl] acetate is sourced from PubChem (CID 58918261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).