About cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-(2-methoxyethoxymethoxy)oct-1-enyl]cyclopentan-1-one
cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-(2-methoxyethoxymethoxy)oct-1-enyl]cyclopentan-1-one (PubChem CID 6713215) has the molecular formula C23H44O5Si
and a molecular weight of 428.69 g/mol. Its IUPAC name is cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-(2-methoxyethoxymethoxy)oct-1-enyl]cyclopentan-1-one.
Molecular Properties
| Compound Name | cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-(2-methoxyethoxymethoxy)oct-1-enyl]cyclopentan-1-one |
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| PubChem CID | 6713215 |
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| Molecular Formula | C23H44O5Si |
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| Molecular Weight | 428.69 g/mol |
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| Exact Mass | 428.30 |
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| IUPAC Name | cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-(2-methoxyethoxymethoxy)oct-1-enyl]cyclopentan-1-one |
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| SMILES | CCCCC[C@H](C=C[C@@H]1CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)OCOCCOC |
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| InChI | InChI=1S/C23H44O5Si/c1-8-9-10-11-21(27-18-26-15-14-25-5)13-12-19-16-20(24)17-22(19)28-29(6,7)23(2,3)4/h12-13,19,21-22H,8-11,14-18H2,1-7H3/t19-,21-,22-/m1/s1 |
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| InChIKey | UOHYGYKCCYPZLJ-CEMLEFRQSA-N |
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| XLogP | 5.50 |
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| TPSA | 53.99 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 428.69 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-(2-methoxyethoxymethoxy)oct-1-enyl]cyclopentan-1-one?
The IUPAC name of cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-(2-methoxyethoxymethoxy)oct-1-enyl]cyclopentan-1-one (CID 6713215) is cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-(2-methoxyethoxymethoxy)oct-1-enyl]cyclopentan-1-one.
What is the SMILES notation for cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-(2-methoxyethoxymethoxy)oct-1-enyl]cyclopentan-1-one?
The canonical SMILES for cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-(2-methoxyethoxymethoxy)oct-1-enyl]cyclopentan-1-one is CCCCC[C@H](C=C[C@@H]1CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)OCOCCOC.
What is the InChIKey of cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-(2-methoxyethoxymethoxy)oct-1-enyl]cyclopentan-1-one?
The InChIKey is UOHYGYKCCYPZLJ-CEMLEFRQSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-8-9-10-11-21(27-18-26-15-14-25-5)13-12-19-16-20(24)17-22(19)28-29(6,7)23(2,3)4/h12-13,19,21-22H,8-11,14-18H2,1-7H3/t19-,21-,22-/m1/s1.
What are the key properties of cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-(2-methoxyethoxymethoxy)oct-1-enyl]cyclopentan-1-one?
cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-(2-methoxyethoxymethoxy)oct-1-enyl]cyclopentan-1-one has a molecular weight of 428.69 g/mol, XLogP of 5.50, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(3R)-3-(2-methoxyethoxymethoxy)oct-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 6713215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).