About [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(1,3-benzodioxol-5-ylamino)acetate
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(1,3-benzodioxol-5-ylamino)acetate (PubChem CID 23546974) has the molecular formula C25H33NO7
and a molecular weight of 459.54 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] 2-(1,3-benzodioxol-5-ylamino)acetate.
Molecular Properties
| Compound Name | [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(1,3-benzodioxol-5-ylamino)acetate |
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| PubChem CID | 23546974 |
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| Molecular Formula | C25H33NO7 |
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| Molecular Weight | 459.54 g/mol |
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| Exact Mass | 459.23 |
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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] 2-(1,3-benzodioxol-5-ylamino)acetate |
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| SMILES | COC1C(OC(=O)CNc2ccc3c(c2)OCO3)CCC2(CO2)C1C1(C)OC1CC=C(C)C |
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| InChI | InChI=1S/C25H33NO7/c1-15(2)5-8-20-24(3,33-20)23-22(28-4)18(9-10-25(23)13-31-25)32-21(27)12-26-16-6-7-17-19(11-16)30-14-29-17/h5-7,11,18,20,22-23,26H,8-10,12-14H2,1-4H3 |
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| InChIKey | CFPBEIXGTYJDTK-UHFFFAOYSA-N |
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| XLogP | 3.45 |
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| TPSA | 91.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 459.54 |
| LogP ≤ 5 | 3.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', '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] 2-(1,3-benzodioxol-5-ylamino)acetate?
The IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(1,3-benzodioxol-5-ylamino)acetate (CID 23546974) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(1,3-benzodioxol-5-ylamino)acetate.
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] 2-(1,3-benzodioxol-5-ylamino)acetate?
The canonical SMILES for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(1,3-benzodioxol-5-ylamino)acetate is COC1C(OC(=O)CNc2ccc3c(c2)OCO3)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] 2-(1,3-benzodioxol-5-ylamino)acetate?
The InChIKey is CFPBEIXGTYJDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO7/c1-15(2)5-8-20-24(3,33-20)23-22(28-4)18(9-10-25(23)13-31-25)32-21(27)12-26-16-6-7-17-19(11-16)30-14-29-17/h5-7,11,18,20,22-23,26H,8-10,12-14H2,1-4H3.
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] 2-(1,3-benzodioxol-5-ylamino)acetate?
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(1,3-benzodioxol-5-ylamino)acetate has a molecular weight of 459.54 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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] 2-(1,3-benzodioxol-5-ylamino)acetate is sourced from PubChem (CID 23546974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).