About (1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one
(1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one (PubChem CID 28765601) has the molecular formula C16H28O2
and a molecular weight of 252.40 g/mol. Its IUPAC name is (1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one.
Molecular Properties
| Compound Name | (1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one |
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| PubChem CID | 28765601 |
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| Molecular Formula | C16H28O2 |
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| Molecular Weight | 252.40 g/mol |
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| Exact Mass | 252.21 |
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| IUPAC Name | (1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one |
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| SMILES | O=C1O[C@@H]2CCCCCCCCCCCCC[C@H]12 |
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| InChI | InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(14)18-16/h14-15H,1-13H2/t14-,15+/m0/s1 |
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| InChIKey | CBDACFVQPFMYLZ-LSDHHAIUSA-N |
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| XLogP | 4.61 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | |
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| Heavy Atoms | 18 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 252.40 |
| LogP ≤ 5 | 4.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'four_member_lactones', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one?
The IUPAC name of (1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one (CID 28765601) is (1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one.
What is the SMILES notation for (1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one?
The canonical SMILES for (1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one is O=C1O[C@@H]2CCCCCCCCCCCCC[C@H]12.
What is the InChIKey of (1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one?
The InChIKey is CBDACFVQPFMYLZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(14)18-16/h14-15H,1-13H2/t14-,15+/m0/s1.
What are the key properties of (1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one?
(1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one has a molecular weight of 252.40 g/mol, XLogP of 4.61, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,15R)-16-oxabicyclo[13.2.0]heptadecan-17-one is sourced from PubChem (CID 28765601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).