About (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 73054696) has the molecular formula C31H52O4SSi
and a molecular weight of 548.91 g/mol. Its IUPAC name is (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
Molecular Properties
| Compound Name | (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one |
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| PubChem CID | 73054696 |
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| Molecular Formula | C31H52O4SSi |
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| Molecular Weight | 548.91 g/mol |
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| Exact Mass | 548.34 |
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| IUPAC Name | (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one |
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| SMILES | C[C@H]1CC(C[C@@H](CCCCCCCCCC[C@@H]2CO2)O[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1 |
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| InChI | InChI=1S/C31H52O4SSi/c1-25-22-31(29(32)34-25,36-28-20-16-13-17-21-28)23-26(35-37(5,6)30(2,3)4)18-14-11-9-7-8-10-12-15-19-27-24-33-27/h13,16-17,20-21,25-27H,7-12,14-15,18-19,22-24H2,1-6H3/t25-,26+,27+,31?/m0/s1 |
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| InChIKey | SJSGOUPGPOFPLM-SWPWINHYSA-N |
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| XLogP | 8.93 |
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| TPSA | 48.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.91 |
| LogP ≤ 5 | 8.93 |
| 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': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 73054696) is (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is C[C@H]1CC(C[C@@H](CCCCCCCCCC[C@@H]2CO2)O[Si](C)(C)C(C)(C)C)(Sc2ccccc2)C(=O)O1.
What is the InChIKey of (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is SJSGOUPGPOFPLM-SWPWINHYSA-N. The full InChI is InChI=1S/C31H52O4SSi/c1-25-22-31(29(32)34-25,36-28-20-16-13-17-21-28)23-26(35-37(5,6)30(2,3)4)18-14-11-9-7-8-10-12-15-19-27-24-33-27/h13,16-17,20-21,25-27H,7-12,14-15,18-19,22-24H2,1-6H3/t25-,26+,27+,31?/m0/s1.
What are the key properties of (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 548.91 g/mol, XLogP of 8.93, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-12-[(2R)-oxiran-2-yl]dodecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 73054696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).