About 3-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane
3-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 59817063) has the molecular formula C62H110O4
and a molecular weight of 919.56 g/mol. Its IUPAC name is 3-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane.
Molecular Properties
| Compound Name | 3-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane |
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| PubChem CID | 59817063 |
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| Molecular Formula | C62H110O4 |
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| Molecular Weight | 919.56 g/mol |
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| Exact Mass | 918.84 |
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| IUPAC Name | 3-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane |
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| SMILES | C(CCCCCC(CCCCCCCCCC1CCC2OC2C1)(CCCCCCCCCC1CCC2OC2C1)CCCCCCCCCC1CCC2OC2C1)CCCCC1CCC2OC2C1 |
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| InChI | InChI=1S/C62H110O4/c1(6-14-22-30-50-34-38-54-58(46-50)63-54)2-10-18-26-42-62(43-27-19-11-3-7-15-23-31-51-35-39-55-59(47-51)64-55,44-28-20-12-4-8-16-24-32-52-36-40-56-60(48-52)65-56)45-29-21-13-5-9-17-25-33-53-37-41-57-61(49-53)66-57/h50-61H,1-49H2 |
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| InChIKey | DZVIRJZTLNPCPZ-UHFFFAOYSA-N |
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| XLogP | 18.68 |
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| TPSA | 50.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 41 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 919.56 |
| LogP ≤ 5 | 18.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane (CID 59817063) is 3-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane is C(CCCCCC(CCCCCCCCCC1CCC2OC2C1)(CCCCCCCCCC1CCC2OC2C1)CCCCCCCCCC1CCC2OC2C1)CCCCC1CCC2OC2C1.
What is the InChIKey of 3-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is DZVIRJZTLNPCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H110O4/c1(6-14-22-30-50-34-38-54-58(46-50)63-54)2-10-18-26-42-62(43-27-19-11-3-7-15-23-31-51-35-39-55-59(47-51)64-55,44-28-20-12-4-8-16-24-32-52-36-40-56-60(48-52)65-56)45-29-21-13-5-9-17-25-33-53-37-41-57-61(49-53)66-57/h50-61H,1-49H2.
What are the key properties of 3-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane?
3-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 919.56 g/mol, XLogP of 18.68, 41 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[20-(7-oxabicyclo[4.1.0]heptan-3-yl)-10,10-bis[9-(7-oxabicyclo[4.1.0]heptan-3-yl)nonyl]icosyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59817063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).