About (2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate
(2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 21136872) has the molecular formula C30H40O5
and a molecular weight of 480.65 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate.
Molecular Properties
| Compound Name | (2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate |
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| PubChem CID | 21136872 |
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| Molecular Formula | C30H40O5 |
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| Molecular Weight | 480.65 g/mol |
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| Exact Mass | 480.29 |
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| IUPAC Name | (2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate |
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| SMILES | CC1C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C(C2)C1C1C(C)C2CC1C1C(=O)OC(=O)C21 |
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| InChI | InChI=1S/C30H40O5/c1-12-16-9-20(23(12)24-13(2)19-11-22(24)26-25(19)28(32)34-29(26)33)21(10-16)27(31)35-30(3)17-5-14-4-15(7-17)8-18(30)6-14/h12-26H,4-11H2,1-3H3 |
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| InChIKey | DXWWINBFVRMGEQ-UHFFFAOYSA-N |
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| XLogP | 4.87 |
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| TPSA | 69.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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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 | 480.65 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Analyze (2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate (CID 21136872) is (2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC3(C)C4CC5CC(C4)CC3C5)C(C2)C1C1C(C)C2CC1C1C(=O)OC(=O)C21.
What is the InChIKey of (2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DXWWINBFVRMGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O5/c1-12-16-9-20(23(12)24-13(2)19-11-22(24)26-25(19)28(32)34-29(26)33)21(10-16)27(31)35-30(3)17-5-14-4-15(7-17)8-18(30)6-14/h12-26H,4-11H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate?
(2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 5-methyl-6-(9-methyl-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 21136872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).