About [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate
[2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 134319230) has the molecular formula C36H56O6
and a molecular weight of 584.84 g/mol. Its IUPAC name is [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate.
Molecular Properties
| Compound Name | [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate |
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| PubChem CID | 134319230 |
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| Molecular Formula | C36H56O6 |
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| Molecular Weight | 584.84 g/mol |
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| Exact Mass | 584.41 |
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| IUPAC Name | [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate |
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| SMILES | CC1CC2CCCC(C(=O)OCC3OC(C4CC5CCCC(C5)C4)OC3COC(=O)C3(C)CC4CCCC(C4)C3)(C1)C2 |
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| InChI | InChI=1S/C36H56O6/c1-23-12-26-10-5-11-36(17-23,20-26)34(38)40-22-31-30(41-32(42-31)29-15-24-6-3-7-25(13-24)16-29)21-39-33(37)35(2)18-27-8-4-9-28(14-27)19-35/h23-32H,3-22H2,1-2H3 |
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| InChIKey | KOPHLXVJUCOSEF-UHFFFAOYSA-N |
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| XLogP | 7.61 |
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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 | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.84 |
| LogP ≤ 5 | 7.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate (CID 134319230) is [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate is CC1CC2CCCC(C(=O)OCC3OC(C4CC5CCCC(C5)C4)OC3COC(=O)C3(C)CC4CCCC(C4)C3)(C1)C2.
What is the InChIKey of [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is KOPHLXVJUCOSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O6/c1-23-12-26-10-5-11-36(17-23,20-26)34(38)40-22-31-30(41-32(42-31)29-15-24-6-3-7-25(13-24)16-29)21-39-33(37)35(2)18-27-8-4-9-28(14-27)19-35/h23-32H,3-22H2,1-2H3.
What are the key properties of [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate?
[2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 584.84 g/mol, XLogP of 7.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bicyclo[3.3.1]nonanyl)-5-[(3-methylbicyclo[3.3.1]nonane-1-carbonyl)oxymethyl]-1,3-dioxolan-4-yl]methyl 3-methylbicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 134319230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).