About 4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 89288711) has the molecular formula C24H36O7
and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
Molecular Properties
| Compound Name | 4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate |
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| PubChem CID | 89288711 |
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| Molecular Formula | C24H36O7 |
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| Molecular Weight | 436.55 g/mol |
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| Exact Mass | 436.25 |
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| IUPAC Name | 4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate |
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| SMILES | CC1CC(COC(=O)C2CC3(C)OC3CC2C(=O)OCC2CCC3(C)OC3C2)CCO1 |
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| InChI | InChI=1S/C24H36O7/c1-14-8-16(5-7-27-14)13-29-22(26)18-11-24(3)20(31-24)10-17(18)21(25)28-12-15-4-6-23(2)19(9-15)30-23/h14-20H,4-13H2,1-3H3 |
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| InChIKey | LCCCODHULQJYDS-UHFFFAOYSA-N |
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| XLogP | 3.03 |
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| TPSA | 86.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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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 | 436.55 |
| LogP ≤ 5 | 3.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Analyze 4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of 4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 89288711) is 4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for 4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for 4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is CC1CC(COC(=O)C2CC3(C)OC3CC2C(=O)OCC2CCC3(C)OC3C2)CCO1.
What is the InChIKey of 4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is LCCCODHULQJYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O7/c1-14-8-16(5-7-27-14)13-29-22(26)18-11-24(3)20(31-24)10-17(18)21(25)28-12-15-4-6-23(2)19(9-15)30-23/h14-20H,4-13H2,1-3H3.
What are the key properties of 4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 436.55 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl] 3-O-[(2-methyloxan-4-yl)methyl] 1-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 89288711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).