About 1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane
1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 89274653) has the molecular formula C22H32O3
and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane.
Molecular Properties
| Compound Name | 1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane |
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| PubChem CID | 89274653 |
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| Molecular Formula | C22H32O3 |
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| Molecular Weight | 344.50 g/mol |
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| Exact Mass | 344.24 |
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| IUPAC Name | 1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane |
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| SMILES | CC12CC(C(=CC3CCC4OC4C3)C3CCC4OC4(C)C3)CCC1O2 |
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| InChI | InChI=1S/C22H32O3/c1-21-11-14(4-7-19(21)24-21)16(9-13-3-6-17-18(10-13)23-17)15-5-8-20-22(2,12-15)25-20/h9,13-15,17-20H,3-8,10-12H2,1-2H3 |
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| InChIKey | VLHFMHIQXRTJHY-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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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 | 3 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 344.50 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Analyze 1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane (CID 89274653) is 1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane is CC12CC(C(=CC3CCC4OC4C3)C3CCC4OC4(C)C3)CCC1O2.
What is the InChIKey of 1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is VLHFMHIQXRTJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3/c1-21-11-14(4-7-19(21)24-21)16(9-13-3-6-17-18(10-13)23-17)15-5-8-20-22(2,12-15)25-20/h9,13-15,17-20H,3-8,10-12H2,1-2H3.
What are the key properties of 1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane?
1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 344.50 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 89274653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).