About methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate
methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate (PubChem CID 70404053) has the molecular formula C25H42O5SSi2
and a molecular weight of 510.85 g/mol. Its IUPAC name is methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate.
Molecular Properties
| Compound Name | methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate |
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| PubChem CID | 70404053 |
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| Molecular Formula | C25H42O5SSi2 |
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| Molecular Weight | 510.85 g/mol |
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| Exact Mass | 510.23 |
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| IUPAC Name | methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate |
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| SMILES | COC(=O)CC1C(=O)CC(O[Si](C)(C)C(C)(C)C)C1C(OC)(Sc1ccccc1)[Si](C)(C)C |
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| InChI | InChI=1S/C25H42O5SSi2/c1-24(2,3)33(9,10)30-21-17-20(26)19(16-22(27)28-4)23(21)25(29-5,32(6,7)8)31-18-14-12-11-13-15-18/h11-15,19,21,23H,16-17H2,1-10H3 |
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| InChIKey | UJFWHYAHMCAMMX-UHFFFAOYSA-N |
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| XLogP | 6.16 |
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| TPSA | 61.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.85 |
| LogP ≤ 5 | 6.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate (CID 70404053) is methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate is COC(=O)CC1C(=O)CC(O[Si](C)(C)C(C)(C)C)C1C(OC)(Sc1ccccc1)[Si](C)(C)C.
What is the InChIKey of methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate?
The InChIKey is UJFWHYAHMCAMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5SSi2/c1-24(2,3)33(9,10)30-21-17-20(26)19(16-22(27)28-4)23(21)25(29-5,32(6,7)8)31-18-14-12-11-13-15-18/h11-15,19,21,23H,16-17H2,1-10H3.
What are the key properties of methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate?
methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate has a molecular weight of 510.85 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[tert-butyl(dimethyl)silyl]oxy-2-(methoxy-phenylsulfanyl-trimethylsilylmethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 70404053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).