About [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate
[(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate (PubChem CID 15801292) has the molecular formula C70H128O10
and a molecular weight of 1129.78 g/mol. Its IUPAC name is [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate.
Molecular Properties
| Compound Name | [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate |
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| PubChem CID | 15801292 |
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| Molecular Formula | C70H128O10 |
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| Molecular Weight | 1129.78 g/mol |
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| Exact Mass | 1128.95 |
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| IUPAC Name | [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate |
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| SMILES | CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]1OC(=O)C(OC(=O)CCCCCCCCCCCCCCC)=C1OC(=O)CCCCCCCCCCCCCCC |
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| InChI | InChI=1S/C70H128O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(71)76-61-62(77-64(72)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-68(78-65(73)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)69(70(75)80-67)79-66(74)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h62,67H,5-61H2,1-4H3/t62-,67+/m0/s1 |
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| InChIKey | VEWKDTRPCDYKTR-QLMRWRAFSA-N |
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| XLogP | 21.59 |
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| TPSA | 131.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 62 |
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| Heavy Atoms | 80 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1129.78 |
| LogP ≤ 5 | 21.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate?
The IUPAC name of [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate (CID 15801292) is [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate.
What is the SMILES notation for [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate?
The canonical SMILES for [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@H]1OC(=O)C(OC(=O)CCCCCCCCCCCCCCC)=C1OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate?
The InChIKey is VEWKDTRPCDYKTR-QLMRWRAFSA-N. The full InChI is InChI=1S/C70H128O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(71)76-61-62(77-64(72)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-68(78-65(73)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)69(70(75)80-67)79-66(74)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h62,67H,5-61H2,1-4H3/t62-,67+/m0/s1.
What are the key properties of [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate?
[(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate has a molecular weight of 1129.78 g/mol, XLogP of 21.59, 62 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-3,4-di(hexadecanoyloxy)-5-oxo-2H-furan-2-yl]-2-hexadecanoyloxyethyl] hexadecanoate is sourced from PubChem (CID 15801292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).