About (2',2'-diethyl-5'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl)methyl 2-(2-methylprop-2-enoxymethoxy)acetate
(2',2'-diethyl-5'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl)methyl 2-(2-methylprop-2-enoxymethoxy)acetate (PubChem CID 129309117) has the molecular formula C22H34O6
and a molecular weight of 394.51 g/mol. Its IUPAC name is (2',2'-diethyl-5'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl)methyl 2-(2-methylprop-2-enoxymethoxy)acetate.
Molecular Properties
| Compound Name | (2',2'-diethyl-5'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl)methyl 2-(2-methylprop-2-enoxymethoxy)acetate |
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| PubChem CID | 129309117 |
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| Molecular Formula | C22H34O6 |
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| Molecular Weight | 394.51 g/mol |
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| Exact Mass | 394.24 |
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| IUPAC Name | (2',2'-diethyl-5'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl)methyl 2-(2-methylprop-2-enoxymethoxy)acetate |
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| SMILES | C=C(C)COCOCC(=O)OCC1CC2CC1CC21CC(CC)(CC)OC1=O |
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| InChI | InChI=1S/C22H34O6/c1-5-21(6-2)13-22(20(24)28-21)9-16-7-18(22)8-17(16)11-27-19(23)12-26-14-25-10-15(3)4/h16-18H,3,5-14H2,1-2,4H3 |
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| InChIKey | RMDXSEBEWKMJNW-UHFFFAOYSA-N |
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| XLogP | 3.63 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 28 |
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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 | 394.51 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2',2'-diethyl-5'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl)methyl 2-(2-methylprop-2-enoxymethoxy)acetate?
The IUPAC name of (2',2'-diethyl-5'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl)methyl 2-(2-methylprop-2-enoxymethoxy)acetate (CID 129309117) is (2',2'-diethyl-5'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl)methyl 2-(2-methylprop-2-enoxymethoxy)acetate.
What is the SMILES notation for (2',2'-diethyl-5'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl)methyl 2-(2-methylprop-2-enoxymethoxy)acetate?
The canonical SMILES for (2',2'-diethyl-5'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl)methyl 2-(2-methylprop-2-enoxymethoxy)acetate is C=C(C)COCOCC(=O)OCC1CC2CC1CC21CC(CC)(CC)OC1=O.
What is the InChIKey of (2',2'-diethyl-5'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl)methyl 2-(2-methylprop-2-enoxymethoxy)acetate?
The InChIKey is RMDXSEBEWKMJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-5-21(6-2)13-22(20(24)28-21)9-16-7-18(22)8-17(16)11-27-19(23)12-26-14-25-10-15(3)4/h16-18H,3,5-14H2,1-2,4H3.
What are the key properties of (2',2'-diethyl-5'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl)methyl 2-(2-methylprop-2-enoxymethoxy)acetate?
(2',2'-diethyl-5'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl)methyl 2-(2-methylprop-2-enoxymethoxy)acetate has a molecular weight of 394.51 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2',2'-diethyl-5'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl)methyl 2-(2-methylprop-2-enoxymethoxy)acetate is sourced from PubChem (CID 129309117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).