About 3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane
3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 59817060) has the molecular formula C43H76O3
and a molecular weight of 641.08 g/mol. Its IUPAC name is 3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane.
Molecular Properties
| Compound Name | 3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane |
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| PubChem CID | 59817060 |
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| Molecular Formula | C43H76O3 |
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| Molecular Weight | 641.08 g/mol |
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| Exact Mass | 640.58 |
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| IUPAC Name | 3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane |
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| SMILES | C(CCCCC1CCC2OC2C1)CCCC(CCCCCCCCC1CCC2OC2C1)CCCCCCCCC1CCC2OC2C1 |
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| InChI | InChI=1S/C43H76O3/c1(4-10-16-22-35-25-28-38-41(31-35)44-38)7-13-19-34(20-14-8-2-5-11-17-23-36-26-29-39-42(32-36)45-39)21-15-9-3-6-12-18-24-37-27-30-40-43(33-37)46-40/h34-43H,1-33H2 |
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| InChIKey | AOLDLSXPTNONHS-UHFFFAOYSA-N |
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| XLogP | 12.67 |
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| TPSA | 37.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 641.08 |
| LogP ≤ 5 | 12.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Analyze 3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane (CID 59817060) is 3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane is C(CCCCC1CCC2OC2C1)CCCC(CCCCCCCCC1CCC2OC2C1)CCCCCCCCC1CCC2OC2C1.
What is the InChIKey of 3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is AOLDLSXPTNONHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76O3/c1(4-10-16-22-35-25-28-38-41(31-35)44-38)7-13-19-34(20-14-8-2-5-11-17-23-36-26-29-39-42(32-36)45-39)21-15-9-3-6-12-18-24-37-27-30-40-43(33-37)46-40/h34-43H,1-33H2.
What are the key properties of 3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane?
3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 641.08 g/mol, XLogP of 12.67, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[17-(7-oxabicyclo[4.1.0]heptan-3-yl)-9-[8-(7-oxabicyclo[4.1.0]heptan-3-yl)octyl]heptadecyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59817060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).