About (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one
(2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one (PubChem CID 11376806) has the molecular formula C37H68O5
and a molecular weight of 592.95 g/mol. Its IUPAC name is (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one.
Molecular Properties
| Compound Name | (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one |
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| PubChem CID | 11376806 |
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| Molecular Formula | C37H68O5 |
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| Molecular Weight | 592.95 g/mol |
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| Exact Mass | 592.51 |
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| IUPAC Name | (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one |
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| SMILES | CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1 |
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| InChI | InChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33-,34+,35+,36+/m0/s1 |
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| InChIKey | BDGWQMLWIGDEKO-WAEODVKJSA-N |
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| XLogP | 9.90 |
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| TPSA | 75.99 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 28 |
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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 | 592.95 |
| LogP ≤ 5 | 9.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one (CID 11376806) is (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one is CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1.
What is the InChIKey of (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?
The InChIKey is BDGWQMLWIGDEKO-WAEODVKJSA-N. The full InChI is InChI=1S/C37H68O5/c1-3-4-5-6-7-8-14-17-20-23-26-33(38)35-28-29-36(42-35)34(39)27-24-21-18-15-12-10-9-11-13-16-19-22-25-32-30-31(2)41-37(32)40/h30-31,33-36,38-39H,3-29H2,1-2H3/t31-,33-,34+,35+,36+/m0/s1.
What are the key properties of (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one has a molecular weight of 592.95 g/mol, XLogP of 9.90, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(15R)-15-hydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]pentadecyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 11376806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).