About dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate
dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate (PubChem CID 10984780) has the molecular formula C34H40O7Si
and a molecular weight of 588.77 g/mol. Its IUPAC name is dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate.
Molecular Properties
| Compound Name | dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate |
|---|
| PubChem CID | 10984780 |
|---|
| Molecular Formula | C34H40O7Si |
|---|
| Molecular Weight | 588.77 g/mol |
|---|
| Exact Mass | 588.25 |
|---|
| IUPAC Name | dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate |
|---|
| SMILES | COC(=O)C(Cc1ccccc1)(C(=O)OC)[C@@H](/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O |
|---|
| InChI | InChI=1S/C34H40O7Si/c1-26(35)41-30(34(31(36)38-5,32(37)39-6)25-27-17-10-7-11-18-27)23-16-24-40-42(33(2,3)4,28-19-12-8-13-20-28)29-21-14-9-15-22-29/h7-23,30H,24-25H2,1-6H3/b23-16+/t30-/m1/s1 |
|---|
| InChIKey | GJNRGBCWDLWMTD-AYHHAJBCSA-N |
|---|
| XLogP | 4.63 |
|---|
| TPSA | 88.13 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 588.77 |
| LogP ≤ 5 | 4.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Analyze dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate 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 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate?
The IUPAC name of dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate (CID 10984780) is dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate.
What is the SMILES notation for dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate?
The canonical SMILES for dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate is COC(=O)C(Cc1ccccc1)(C(=O)OC)[C@@H](/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O.
What is the InChIKey of dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate?
The InChIKey is GJNRGBCWDLWMTD-AYHHAJBCSA-N. The full InChI is InChI=1S/C34H40O7Si/c1-26(35)41-30(34(31(36)38-5,32(37)39-6)25-27-17-10-7-11-18-27)23-16-24-40-42(33(2,3)4,28-19-12-8-13-20-28)29-21-14-9-15-22-29/h7-23,30H,24-25H2,1-6H3/b23-16+/t30-/m1/s1.
What are the key properties of dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate?
dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate has a molecular weight of 588.77 g/mol, XLogP of 4.63, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate is sourced from PubChem (CID 10984780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).