About (4S,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-(trimethylsilylmethyl)oct-1-en-4-ol
(4S,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-(trimethylsilylmethyl)oct-1-en-4-ol (PubChem CID 102348411) has the molecular formula C36H52O4Si2
and a molecular weight of 604.98 g/mol. Its IUPAC name is (4S,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-(trimethylsilylmethyl)oct-1-en-4-ol.
Molecular Properties
| Compound Name | (4S,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-(trimethylsilylmethyl)oct-1-en-4-ol |
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| PubChem CID | 102348411 |
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| Molecular Formula | C36H52O4Si2 |
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| Molecular Weight | 604.98 g/mol |
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| Exact Mass | 604.34 |
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| IUPAC Name | (4S,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-(trimethylsilylmethyl)oct-1-en-4-ol |
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| SMILES | C=C(C[C@H](O)C[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccc(OC)cc1)C[Si](C)(C)C |
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| InChI | InChI=1S/C36H52O4Si2/c1-29(28-41(6,7)8)25-31(37)26-33(39-27-30-19-21-32(38-5)22-20-30)23-24-40-42(36(2,3)4,34-15-11-9-12-16-34)35-17-13-10-14-18-35/h9-22,31,33,37H,1,23-28H2,2-8H3/t31-,33-/m0/s1 |
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| InChIKey | ADJNGCBQLMTFAW-WEZIJMHWSA-N |
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| XLogP | 7.58 |
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| TPSA | 47.92 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.98 |
| LogP ≤ 5 | 7.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4S,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-(trimethylsilylmethyl)oct-1-en-4-ol?
The IUPAC name of (4S,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-(trimethylsilylmethyl)oct-1-en-4-ol (CID 102348411) is (4S,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-(trimethylsilylmethyl)oct-1-en-4-ol.
What is the SMILES notation for (4S,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-(trimethylsilylmethyl)oct-1-en-4-ol?
The canonical SMILES for (4S,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-(trimethylsilylmethyl)oct-1-en-4-ol is C=C(C[C@H](O)C[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccc(OC)cc1)C[Si](C)(C)C.
What is the InChIKey of (4S,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-(trimethylsilylmethyl)oct-1-en-4-ol?
The InChIKey is ADJNGCBQLMTFAW-WEZIJMHWSA-N. The full InChI is InChI=1S/C36H52O4Si2/c1-29(28-41(6,7)8)25-31(37)26-33(39-27-30-19-21-32(38-5)22-20-30)23-24-40-42(36(2,3)4,34-15-11-9-12-16-34)35-17-13-10-14-18-35/h9-22,31,33,37H,1,23-28H2,2-8H3/t31-,33-/m0/s1.
What are the key properties of (4S,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-(trimethylsilylmethyl)oct-1-en-4-ol?
(4S,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-(trimethylsilylmethyl)oct-1-en-4-ol has a molecular weight of 604.98 g/mol, XLogP of 7.58, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-8-[tert-butyl(diphenyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-2-(trimethylsilylmethyl)oct-1-en-4-ol is sourced from PubChem (CID 102348411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).