About [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate
[1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate (PubChem CID 89393689) has the molecular formula C20H26O8
and a molecular weight of 394.42 g/mol. Its IUPAC name is [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate |
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| PubChem CID | 89393689 |
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| Molecular Formula | C20H26O8 |
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| Molecular Weight | 394.42 g/mol |
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| Exact Mass | 394.16 |
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| IUPAC Name | [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3 |
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| InChI | InChI=1S/C20H26O8/c1-9(2)17(21)25-10(3)18(22)26-11(4)19(23)28-16-13-5-12-6-14(8-13)20(24)27-15(16)7-12/h10-16H,1,5-8H2,2-4H3 |
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| InChIKey | SYNLVOCSPSBALD-UHFFFAOYSA-N |
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| XLogP | 1.70 |
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| TPSA | 105.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 394.42 |
| LogP ≤ 5 | 1.70 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate (CID 89393689) is [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC1C2CC3CC(C2)C(=O)OC1C3.
What is the InChIKey of [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is SYNLVOCSPSBALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O8/c1-9(2)17(21)25-10(3)18(22)26-11(4)19(23)28-16-13-5-12-6-14(8-13)20(24)27-15(16)7-12/h10-16H,1,5-8H2,2-4H3.
What are the key properties of [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate?
[1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 394.42 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl]oxypropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89393689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).