About 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid
7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid (PubChem CID 18636858) has the molecular formula C26H50O4Si
and a molecular weight of 454.77 g/mol. Its IUPAC name is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid.
Molecular Properties
| Compound Name | 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid |
|---|
| PubChem CID | 18636858 |
|---|
| Molecular Formula | C26H50O4Si |
|---|
| Molecular Weight | 454.77 g/mol |
|---|
| Exact Mass | 454.35 |
|---|
| IUPAC Name | 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid |
|---|
| SMILES | CCCCCC(CCC1=CC[C@H](O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C |
|---|
| InChI | InChI=1S/C26H50O4Si/c1-7-8-11-14-22(30-31(5,6)26(2,3)4)19-17-21-18-20-24(27)23(21)15-12-9-10-13-16-25(28)29/h18,22-24,27H,7-17,19-20H2,1-6H3,(H,28,29)/t22?,23-,24+/m1/s1 |
|---|
| InChIKey | JEZVBXHFNFICTL-XQFMJXHWSA-N |
|---|
| XLogP | 7.47 |
|---|
| TPSA | 66.76 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 31 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 454.77 |
| LogP ≤ 5 | 7.47 |
| H-Bond Donors ≤ 5 | 2 |
| 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': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid 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 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
The IUPAC name of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid (CID 18636858) is 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
The canonical SMILES for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid is CCCCCC(CCC1=CC[C@H](O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
The InChIKey is JEZVBXHFNFICTL-XQFMJXHWSA-N. The full InChI is InChI=1S/C26H50O4Si/c1-7-8-11-14-22(30-31(5,6)26(2,3)4)19-17-21-18-20-24(27)23(21)15-12-9-10-13-16-25(28)29/h18,22-24,27H,7-17,19-20H2,1-6H3,(H,28,29)/t22?,23-,24+/m1/s1.
What are the key properties of 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid?
7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 454.77 g/mol, XLogP of 7.47, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxycyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 18636858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).