About [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (PubChem CID 134887339) has the molecular formula C18H24O7
and a molecular weight of 352.38 g/mol. Its IUPAC name is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.
Molecular Properties
| Compound Name | [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate |
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| PubChem CID | 134887339 |
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| Molecular Formula | C18H24O7 |
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| Molecular Weight | 352.38 g/mol |
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| Exact Mass | 352.15 |
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| IUPAC Name | [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate |
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| SMILES | CCCCOC1CC2C=CC1(C(=O)O[C@H]1C(=O)OCC1(C)C)C(=O)O2 |
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| InChI | InChI=1S/C18H24O7/c1-4-5-8-22-12-9-11-6-7-18(12,15(20)24-11)16(21)25-13-14(19)23-10-17(13,2)3/h6-7,11-13H,4-5,8-10H2,1-3H3/t11?,12?,13-,18?/m0/s1 |
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| InChIKey | CWVAPLMGSYNHSS-UZAUQEHTSA-N |
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| XLogP | 1.54 |
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| TPSA | 88.13 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 | 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 | 352.38 |
| LogP ≤ 5 | 1.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The IUPAC name of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (CID 134887339) is [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.
What is the SMILES notation for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The canonical SMILES for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is CCCCOC1CC2C=CC1(C(=O)O[C@H]1C(=O)OCC1(C)C)C(=O)O2.
What is the InChIKey of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The InChIKey is CWVAPLMGSYNHSS-UZAUQEHTSA-N. The full InChI is InChI=1S/C18H24O7/c1-4-5-8-22-12-9-11-6-7-18(12,15(20)24-11)16(21)25-13-14(19)23-10-17(13,2)3/h6-7,11-13H,4-5,8-10H2,1-3H3/t11?,12?,13-,18?/m0/s1.
What are the key properties of [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate has a molecular weight of 352.38 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is sourced from PubChem (CID 134887339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).