About 1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate
1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate (PubChem CID 89004952) has the molecular formula C19H24O8
and a molecular weight of 380.39 g/mol. Its IUPAC name is 1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate.
Molecular Properties
| Compound Name | 1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate |
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| PubChem CID | 89004952 |
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| Molecular Formula | C19H24O8 |
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| Molecular Weight | 380.39 g/mol |
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| Exact Mass | 380.15 |
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| IUPAC Name | 1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate |
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| SMILES | C=C(C)C(=O)OC(C)OC(=O)C(C)C(=O)OC1C2OC(=O)C3CC1(C)CC32 |
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| InChI | InChI=1S/C19H24O8/c1-8(2)15(20)24-10(4)25-16(21)9(3)17(22)27-14-13-11-6-19(14,5)7-12(11)18(23)26-13/h9-14H,1,6-7H2,2-5H3 |
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| InChIKey | DYNLSMOPHGWYIT-UHFFFAOYSA-N |
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| XLogP | 1.51 |
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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 | 27 |
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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 | 380.39 |
| LogP ≤ 5 | 1.51 |
| 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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate?
The IUPAC name of 1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate (CID 89004952) is 1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate.
What is the SMILES notation for 1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate?
The canonical SMILES for 1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate is C=C(C)C(=O)OC(C)OC(=O)C(C)C(=O)OC1C2OC(=O)C3CC1(C)CC32.
What is the InChIKey of 1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate?
The InChIKey is DYNLSMOPHGWYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O8/c1-8(2)15(20)24-10(4)25-16(21)9(3)17(22)27-14-13-11-6-19(14,5)7-12(11)18(23)26-13/h9-14H,1,6-7H2,2-5H3.
What are the key properties of 1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate?
1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate has a molecular weight of 380.39 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate is sourced from PubChem (CID 89004952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).