About dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate (PubChem CID 155931320) has the molecular formula C25H38O7Si
and a molecular weight of 478.66 g/mol. Its IUPAC name is dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate.
Molecular Properties
| Compound Name | dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate |
|---|
| PubChem CID | 155931320 |
|---|
| Molecular Formula | C25H38O7Si |
|---|
| Molecular Weight | 478.66 g/mol |
|---|
| Exact Mass | 478.24 |
|---|
| IUPAC Name | dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate |
|---|
| SMILES | C=C(CCOCc1ccccc1)CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)C(=O)OC |
|---|
| InChI | InChI=1S/C25H38O7Si/c1-19(15-17-31-18-20-12-10-9-11-13-20)14-16-25(23(28)30-6,21(26)22(27)29-5)32-33(7,8)24(2,3)4/h9-13H,1,14-18H2,2-8H3/t25-/m1/s1 |
|---|
| InChIKey | BPRIULKCZZVTEY-RUZDIDTESA-N |
|---|
| XLogP | 4.61 |
|---|
| TPSA | 88.13 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 478.66 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate 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 dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate?
The IUPAC name of dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate (CID 155931320) is dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate.
What is the SMILES notation for dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate?
The canonical SMILES for dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate is C=C(CCOCc1ccccc1)CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)OC)C(=O)C(=O)OC.
What is the InChIKey of dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate?
The InChIKey is BPRIULKCZZVTEY-RUZDIDTESA-N. The full InChI is InChI=1S/C25H38O7Si/c1-19(15-17-31-18-20-12-10-9-11-13-20)14-16-25(23(28)30-6,21(26)22(27)29-5)32-33(7,8)24(2,3)4/h9-13H,1,14-18H2,2-8H3/t25-/m1/s1.
What are the key properties of dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate?
dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate has a molecular weight of 478.66 g/mol, XLogP of 4.61, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3-methylidene-5-phenylmethoxypentyl)-3-oxobutanedioate is sourced from PubChem (CID 155931320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).