About methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate
methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate (PubChem CID 157065319) has the molecular formula C42H82O7
and a molecular weight of 699.11 g/mol. Its IUPAC name is methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate.
Molecular Properties
| Compound Name | methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate |
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| PubChem CID | 157065319 |
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| Molecular Formula | C42H82O7 |
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| Molecular Weight | 699.11 g/mol |
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| Exact Mass | 698.61 |
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| IUPAC Name | methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate |
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| SMILES | C.C.C.C.C.C.C.C.CCOC1CCC(C)C(C2C3CCC(C3)C2C2C(=O)OC(=O)C2C(C)(C)C(=O)OC2(C)C3CC4CC(C3)CC2C4)O1 |
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| InChI | InChI=1S/C34H50O7.8CH4/c1-6-38-24-10-7-17(2)29(39-24)26-21-9-8-20(16-21)25(26)27-28(31(36)40-30(27)35)33(3,4)32(37)41-34(5)22-12-18-11-19(14-22)15-23(34)13-18;;;;;;;;/h17-29H,6-16H2,1-5H3;8*1H4 |
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| InChIKey | ABUQMPCGIRHJEX-UHFFFAOYSA-N |
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| XLogP | 11.02 |
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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 | 7 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 699.11 |
| LogP ≤ 5 | 11.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Analyze methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The IUPAC name of methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate (CID 157065319) is methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate.
What is the SMILES notation for methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The canonical SMILES for methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate is C.C.C.C.C.C.C.C.CCOC1CCC(C)C(C2C3CCC(C3)C2C2C(=O)OC(=O)C2C(C)(C)C(=O)OC2(C)C3CC4CC(C3)CC2C4)O1.
What is the InChIKey of methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The InChIKey is ABUQMPCGIRHJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O7.8CH4/c1-6-38-24-10-7-17(2)29(39-24)26-21-9-8-20(16-21)25(26)27-28(31(36)40-30(27)35)33(3,4)32(37)41-34(5)22-12-18-11-19(14-22)15-23(34)13-18;;;;;;;;/h17-29H,6-16H2,1-5H3;8*1H4.
What are the key properties of methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate has a molecular weight of 699.11 g/mol, XLogP of 11.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(2-methyl-2-adamantyl) 2-[4-[3-(6-ethoxy-3-methyloxan-2-yl)-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 157065319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).