About [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl 2-chloroacetate
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl 2-chloroacetate (PubChem CID 90691394) has the molecular formula C19H28ClNO6
and a molecular weight of 401.89 g/mol. Its IUPAC name is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl 2-chloroacetate.
Molecular Properties
| Compound Name | [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl 2-chloroacetate |
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| PubChem CID | 90691394 |
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| Molecular Formula | C19H28ClNO6 |
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| Molecular Weight | 401.89 g/mol |
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| Exact Mass | 401.16 |
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| IUPAC Name | [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl 2-chloroacetate |
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| SMILES | COC1C(NC(=O)OC(=O)CCl)CCC2(CO2)C1C1(C)OC1CC=C(C)C |
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| InChI | InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)21-17(23)26-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,23) |
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| InChIKey | GSDKINBZEPBXLR-UHFFFAOYSA-N |
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| XLogP | 2.55 |
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| TPSA | 89.69 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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 | 401.89 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl 2-chloroacetate?
The IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl 2-chloroacetate (CID 90691394) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl 2-chloroacetate.
What is the SMILES notation for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl 2-chloroacetate?
The canonical SMILES for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl 2-chloroacetate is COC1C(NC(=O)OC(=O)CCl)CCC2(CO2)C1C1(C)OC1CC=C(C)C.
What is the InChIKey of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl 2-chloroacetate?
The InChIKey is GSDKINBZEPBXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)21-17(23)26-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,23).
What are the key properties of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl 2-chloroacetate?
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl 2-chloroacetate has a molecular weight of 401.89 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]carbamoyl 2-chloroacetate is sourced from PubChem (CID 90691394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).