About (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one
(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one (PubChem CID 10697727) has the molecular formula C31H64O3Si2
and a molecular weight of 541.02 g/mol. Its IUPAC name is (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one.
Molecular Properties
| Compound Name | (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one |
|---|
| PubChem CID | 10697727 |
|---|
| Molecular Formula | C31H64O3Si2 |
|---|
| Molecular Weight | 541.02 g/mol |
|---|
| Exact Mass | 540.44 |
|---|
| IUPAC Name | (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one |
|---|
| SMILES | CCCCCCC[C@H](C[C@@H]1OC(=O)[C@]1(CCCCCCCC(C)C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C |
|---|
| InChI | InChI=1S/C31H64O3Si2/c1-12-13-14-16-20-23-27(34-36(10,11)30(4,5)6)25-28-31(29(32)33-28,35(7,8)9)24-21-18-15-17-19-22-26(2)3/h26-28H,12-25H2,1-11H3/t27-,28+,31-/m1/s1 |
|---|
| InChIKey | JWOWHZNKVMANNX-CKIYMEHHSA-N |
|---|
| XLogP | 10.52 |
|---|
| TPSA | 35.53 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 19 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 541.02 |
| LogP ≤ 5 | 10.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one 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 (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one?
The IUPAC name of (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one (CID 10697727) is (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one.
What is the SMILES notation for (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one?
The canonical SMILES for (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one is CCCCCCC[C@H](C[C@@H]1OC(=O)[C@]1(CCCCCCCC(C)C)[Si](C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one?
The InChIKey is JWOWHZNKVMANNX-CKIYMEHHSA-N. The full InChI is InChI=1S/C31H64O3Si2/c1-12-13-14-16-20-23-27(34-36(10,11)30(4,5)6)25-28-31(29(32)33-28,35(7,8)9)24-21-18-15-17-19-22-26(2)3/h26-28H,12-25H2,1-11H3/t27-,28+,31-/m1/s1.
What are the key properties of (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one?
(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one has a molecular weight of 541.02 g/mol, XLogP of 10.52, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxynonyl]-3-(8-methylnonyl)-3-trimethylsilyloxetan-2-one is sourced from PubChem (CID 10697727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).