About (Z)-5-hydroxy-4-[4-[[4-[(Z)-3-hydroxy-5-oxohept-3-en-4-yl]phenyl]-dimethylsilyl]phenyl]hept-4-en-3-one
(Z)-5-hydroxy-4-[4-[[4-[(Z)-3-hydroxy-5-oxohept-3-en-4-yl]phenyl]-dimethylsilyl]phenyl]hept-4-en-3-one (PubChem CID 139102710) has the molecular formula C56H72O8Si2
and a molecular weight of 929.36 g/mol. Its IUPAC name is (Z)-5-hydroxy-4-[4-[[4-[(Z)-3-hydroxy-5-oxohept-3-en-4-yl]phenyl]-dimethylsilyl]phenyl]hept-4-en-3-one.
Molecular Properties
| Compound Name | (Z)-5-hydroxy-4-[4-[[4-[(Z)-3-hydroxy-5-oxohept-3-en-4-yl]phenyl]-dimethylsilyl]phenyl]hept-4-en-3-one |
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| PubChem CID | 139102710 |
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| Molecular Formula | C56H72O8Si2 |
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| Molecular Weight | 929.36 g/mol |
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| Exact Mass | 928.48 |
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| IUPAC Name | (Z)-5-hydroxy-4-[4-[[4-[(Z)-3-hydroxy-5-oxohept-3-en-4-yl]phenyl]-dimethylsilyl]phenyl]hept-4-en-3-one |
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| SMILES | CCC(=O)/C(=C(\O)CC)c1ccc([Si](C)(C)c2ccc(/C(C(=O)CC)=C(/O)CC)cc2)cc1.CCC(=O)/C(=C(\O)CC)c1ccc([Si](C)(C)c2ccc(/C(C(=O)CC)=C(/O)CC)cc2)cc1 |
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| InChI | InChI=1S/2C28H36O4Si/c2*1-7-23(29)27(24(30)8-2)19-11-15-21(16-12-19)33(5,6)22-17-13-20(14-18-22)28(25(31)9-3)26(32)10-4/h2*11-18,29,31H,7-10H2,1-6H3/b2*27-23-,28-25- |
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| InChIKey | NJQSFLJMMJQYGV-VCHHLCAASA-N |
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| XLogP | 11.65 |
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| TPSA | 149.20 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 929.36 |
| LogP ≤ 5 | 11.65 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-5-hydroxy-4-[4-[[4-[(Z)-3-hydroxy-5-oxohept-3-en-4-yl]phenyl]-dimethylsilyl]phenyl]hept-4-en-3-one?
The IUPAC name of (Z)-5-hydroxy-4-[4-[[4-[(Z)-3-hydroxy-5-oxohept-3-en-4-yl]phenyl]-dimethylsilyl]phenyl]hept-4-en-3-one (CID 139102710) is (Z)-5-hydroxy-4-[4-[[4-[(Z)-3-hydroxy-5-oxohept-3-en-4-yl]phenyl]-dimethylsilyl]phenyl]hept-4-en-3-one.
What is the SMILES notation for (Z)-5-hydroxy-4-[4-[[4-[(Z)-3-hydroxy-5-oxohept-3-en-4-yl]phenyl]-dimethylsilyl]phenyl]hept-4-en-3-one?
The canonical SMILES for (Z)-5-hydroxy-4-[4-[[4-[(Z)-3-hydroxy-5-oxohept-3-en-4-yl]phenyl]-dimethylsilyl]phenyl]hept-4-en-3-one is CCC(=O)/C(=C(\O)CC)c1ccc([Si](C)(C)c2ccc(/C(C(=O)CC)=C(/O)CC)cc2)cc1.CCC(=O)/C(=C(\O)CC)c1ccc([Si](C)(C)c2ccc(/C(C(=O)CC)=C(/O)CC)cc2)cc1.
What is the InChIKey of (Z)-5-hydroxy-4-[4-[[4-[(Z)-3-hydroxy-5-oxohept-3-en-4-yl]phenyl]-dimethylsilyl]phenyl]hept-4-en-3-one?
The InChIKey is NJQSFLJMMJQYGV-VCHHLCAASA-N. The full InChI is InChI=1S/2C28H36O4Si/c2*1-7-23(29)27(24(30)8-2)19-11-15-21(16-12-19)33(5,6)22-17-13-20(14-18-22)28(25(31)9-3)26(32)10-4/h2*11-18,29,31H,7-10H2,1-6H3/b2*27-23-,28-25-.
What are the key properties of (Z)-5-hydroxy-4-[4-[[4-[(Z)-3-hydroxy-5-oxohept-3-en-4-yl]phenyl]-dimethylsilyl]phenyl]hept-4-en-3-one?
(Z)-5-hydroxy-4-[4-[[4-[(Z)-3-hydroxy-5-oxohept-3-en-4-yl]phenyl]-dimethylsilyl]phenyl]hept-4-en-3-one has a molecular weight of 929.36 g/mol, XLogP of 11.65, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-4-[4-[[4-[(Z)-3-hydroxy-5-oxohept-3-en-4-yl]phenyl]-dimethylsilyl]phenyl]hept-4-en-3-one is sourced from PubChem (CID 139102710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).