About [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2,4-difluorophenyl)carbamate
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2,4-difluorophenyl)carbamate (PubChem CID 54405749) has the molecular formula C23H29F2NO5
and a molecular weight of 437.48 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] N-(2,4-difluorophenyl)carbamate.
Molecular Properties
| Compound Name | [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2,4-difluorophenyl)carbamate |
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| PubChem CID | 54405749 |
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| Molecular Formula | C23H29F2NO5 |
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| Molecular Weight | 437.48 g/mol |
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| Exact Mass | 437.20 |
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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] N-(2,4-difluorophenyl)carbamate |
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| SMILES | COC1C(OC(=O)Nc2ccc(F)cc2F)CCC2(CO2)C1C1(C)OC1CC=C(C)C |
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| InChI | InChI=1S/C23H29F2NO5/c1-13(2)5-8-18-22(3,31-18)20-19(28-4)17(9-10-23(20)12-29-23)30-21(27)26-16-7-6-14(24)11-15(16)25/h5-7,11,17-20H,8-10,12H2,1-4H3,(H,26,27) |
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| InChIKey | VQNRTXIMEIKRHW-UHFFFAOYSA-N |
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| XLogP | 4.59 |
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| TPSA | 72.62 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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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 | 437.48 |
| LogP ≤ 5 | 4.59 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'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] N-(2,4-difluorophenyl)carbamate?
The IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2,4-difluorophenyl)carbamate (CID 54405749) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2,4-difluorophenyl)carbamate.
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] N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2,4-difluorophenyl)carbamate is COC1C(OC(=O)Nc2ccc(F)cc2F)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] N-(2,4-difluorophenyl)carbamate?
The InChIKey is VQNRTXIMEIKRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2NO5/c1-13(2)5-8-18-22(3,31-18)20-19(28-4)17(9-10-23(20)12-29-23)30-21(27)26-16-7-6-14(24)11-15(16)25/h5-7,11,17-20H,8-10,12H2,1-4H3,(H,26,27).
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] N-(2,4-difluorophenyl)carbamate?
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2,4-difluorophenyl)carbamate has a molecular weight of 437.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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] N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 54405749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).