About 5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate
5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate (PubChem CID 168955647) has the molecular formula C43H68O11
and a molecular weight of 761.01 g/mol. Its IUPAC name is 5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate.
Molecular Properties
| Compound Name | 5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate |
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| PubChem CID | 168955647 |
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| Molecular Formula | C43H68O11 |
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| Molecular Weight | 761.01 g/mol |
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| Exact Mass | 760.48 |
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| IUPAC Name | 5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate |
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| SMILES | CC/C=C\CCCCOC(=O)CCCC(=O)OCC(CO)(COC(=O)CCCC(=O)OCCCC/C=C\CC)COC(=O)CC12CC3CC(CC(C3)C1)C2 |
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| InChI | InChI=1S/C43H68O11/c1-3-5-7-9-11-13-21-50-37(45)17-15-19-39(47)52-31-43(30-44,32-53-40(48)20-16-18-38(46)51-22-14-12-10-8-6-4-2)33-54-41(49)29-42-26-34-23-35(27-42)25-36(24-34)28-42/h5-8,34-36,44H,3-4,9-33H2,1-2H3/b7-5-,8-6- |
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| InChIKey | MTDONBDAJAFXDN-SFECMWDFSA-N |
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| XLogP | 7.90 |
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| TPSA | 151.73 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 29 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 761.01 |
| LogP ≤ 5 | 7.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate?
The IUPAC name of 5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate (CID 168955647) is 5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate.
What is the SMILES notation for 5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate?
The canonical SMILES for 5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate is CC/C=C\CCCCOC(=O)CCCC(=O)OCC(CO)(COC(=O)CCCC(=O)OCCCC/C=C\CC)COC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate?
The InChIKey is MTDONBDAJAFXDN-SFECMWDFSA-N. The full InChI is InChI=1S/C43H68O11/c1-3-5-7-9-11-13-21-50-37(45)17-15-19-39(47)52-31-43(30-44,32-53-40(48)20-16-18-38(46)51-22-14-12-10-8-6-4-2)33-54-41(49)29-42-26-34-23-35(27-42)25-36(24-34)28-42/h5-8,34-36,44H,3-4,9-33H2,1-2H3/b7-5-,8-6-.
What are the key properties of 5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate?
5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate has a molecular weight of 761.01 g/mol, XLogP of 7.90, 29 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-(hydroxymethyl)-3-[5-[(Z)-oct-5-enoxy]-5-oxopentanoyl]oxypropyl] 1-O-[(Z)-oct-5-enyl] pentanedioate is sourced from PubChem (CID 168955647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).