About [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate
[3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate (PubChem CID 89321272) has the molecular formula C24H32O12
and a molecular weight of 512.51 g/mol. Its IUPAC name is [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate.
Molecular Properties
| Compound Name | [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate |
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| PubChem CID | 89321272 |
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| Molecular Formula | C24H32O12 |
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| Molecular Weight | 512.51 g/mol |
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| Exact Mass | 512.19 |
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| IUPAC Name | [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate |
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| SMILES | COC(=O)COC(C)(C=O)C(=O)OC12CC3CC(C1)CC(OC(=O)C(C)(C=O)OCC(=O)OC)(C3)C2 |
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| InChI | InChI=1S/C24H32O12/c1-21(13-25,33-10-17(27)31-3)19(29)35-23-6-15-5-16(7-23)9-24(8-15,12-23)36-20(30)22(2,14-26)34-11-18(28)32-4/h13-16H,5-12H2,1-4H3 |
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| InChIKey | BLICPCBEXNXYPY-UHFFFAOYSA-N |
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| XLogP | 0.46 |
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| TPSA | 157.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.51 |
| LogP ≤ 5 | 0.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate?
The IUPAC name of [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate (CID 89321272) is [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate.
What is the SMILES notation for [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate?
The canonical SMILES for [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate is COC(=O)COC(C)(C=O)C(=O)OC12CC3CC(C1)CC(OC(=O)C(C)(C=O)OCC(=O)OC)(C3)C2.
What is the InChIKey of [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate?
The InChIKey is BLICPCBEXNXYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O12/c1-21(13-25,33-10-17(27)31-3)19(29)35-23-6-15-5-16(7-23)9-24(8-15,12-23)36-20(30)22(2,14-26)34-11-18(28)32-4/h13-16H,5-12H2,1-4H3.
What are the key properties of [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate?
[3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate has a molecular weight of 512.51 g/mol, XLogP of 0.46, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoyl]oxy-1-adamantyl] 2-(2-methoxy-2-oxoethoxy)-2-methyl-3-oxopropanoate is sourced from PubChem (CID 89321272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).