About ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate
ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate (PubChem CID 134962603) has the molecular formula C23H38O5Si
and a molecular weight of 422.64 g/mol. Its IUPAC name is ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate.
Molecular Properties
| Compound Name | ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate |
|---|
| PubChem CID | 134962603 |
|---|
| Molecular Formula | C23H38O5Si |
|---|
| Molecular Weight | 422.64 g/mol |
|---|
| Exact Mass | 422.25 |
|---|
| IUPAC Name | ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate |
|---|
| SMILES | C=C(C)C[C@@H](C/C(=C/CCC1=CCOC1=O)C(=O)OCC)O[Si](C)(C)C(C)(C)C |
|---|
| InChI | InChI=1S/C23H38O5Si/c1-9-26-22(25)19(12-10-11-18-13-14-27-21(18)24)16-20(15-17(2)3)28-29(7,8)23(4,5)6/h12-13,20H,2,9-11,14-16H2,1,3-8H3/b19-12-/t20-/m0/s1 |
|---|
| InChIKey | PXMUDHVYMQXJTQ-CBXNMNPBSA-N |
|---|
| XLogP | 5.49 |
|---|
| TPSA | 61.83 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 422.64 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate 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 ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate?
The IUPAC name of ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate (CID 134962603) is ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate.
What is the SMILES notation for ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate?
The canonical SMILES for ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate is C=C(C)C[C@@H](C/C(=C/CCC1=CCOC1=O)C(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate?
The InChIKey is PXMUDHVYMQXJTQ-CBXNMNPBSA-N. The full InChI is InChI=1S/C23H38O5Si/c1-9-26-22(25)19(12-10-11-18-13-14-27-21(18)24)16-20(15-17(2)3)28-29(7,8)23(4,5)6/h12-13,20H,2,9-11,14-16H2,1,3-8H3/b19-12-/t20-/m0/s1.
What are the key properties of ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate?
ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate has a molecular weight of 422.64 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-2-[3-(5-oxo-2H-furan-4-yl)propylidene]hept-6-enoate is sourced from PubChem (CID 134962603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).