About [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(3-methyloxiran-2-yl)prop-2-enoate
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(3-methyloxiran-2-yl)prop-2-enoate (PubChem CID 162815984) has the molecular formula C22H32O6
and a molecular weight of 392.49 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] 3-(3-methyloxiran-2-yl)prop-2-enoate.
Molecular Properties
| Compound Name | [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(3-methyloxiran-2-yl)prop-2-enoate |
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| PubChem CID | 162815984 |
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| Molecular Formula | C22H32O6 |
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| Molecular Weight | 392.49 g/mol |
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| Exact Mass | 392.22 |
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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] 3-(3-methyloxiran-2-yl)prop-2-enoate |
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| SMILES | COC1C(OC(=O)C=CC2OC2C)CCC2(CO2)C1C1(C)OC1CC=C(C)C |
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| InChI | InChI=1S/C22H32O6/c1-13(2)6-8-17-21(4,28-17)20-19(24-5)16(10-11-22(20)12-25-22)27-18(23)9-7-15-14(3)26-15/h6-7,9,14-17,19-20H,8,10-12H2,1-5H3 |
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| InChIKey | XRHQZHUELPPLQD-UHFFFAOYSA-N |
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| XLogP | 2.95 |
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| TPSA | 73.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 392.49 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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] 3-(3-methyloxiran-2-yl)prop-2-enoate?
The IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(3-methyloxiran-2-yl)prop-2-enoate (CID 162815984) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(3-methyloxiran-2-yl)prop-2-enoate.
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] 3-(3-methyloxiran-2-yl)prop-2-enoate?
The canonical SMILES for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(3-methyloxiran-2-yl)prop-2-enoate is COC1C(OC(=O)C=CC2OC2C)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] 3-(3-methyloxiran-2-yl)prop-2-enoate?
The InChIKey is XRHQZHUELPPLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-13(2)6-8-17-21(4,28-17)20-19(24-5)16(10-11-22(20)12-25-22)27-18(23)9-7-15-14(3)26-15/h6-7,9,14-17,19-20H,8,10-12H2,1-5H3.
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] 3-(3-methyloxiran-2-yl)prop-2-enoate?
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(3-methyloxiran-2-yl)prop-2-enoate has a molecular weight of 392.49 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 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] 3-(3-methyloxiran-2-yl)prop-2-enoate is sourced from PubChem (CID 162815984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).