About [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate
[3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate (PubChem CID 143331498) has the molecular formula C23H34INO7
and a molecular weight of 563.43 g/mol. Its IUPAC name is [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate |
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| PubChem CID | 143331498 |
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| Molecular Formula | C23H34INO7 |
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| Molecular Weight | 563.43 g/mol |
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| Exact Mass | 563.14 |
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| IUPAC Name | [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate |
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| SMILES | C/C(C(=O)OC12CC3CC(C1)CC(OC(N)C(=O)OCOC1CCCCC1)(C3)C2)=C(/O)I |
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| InChI | InChI=1S/C23H34INO7/c1-14(18(24)26)20(27)32-23-10-15-7-16(11-23)9-22(8-15,12-23)31-19(25)21(28)30-13-29-17-5-3-2-4-6-17/h15-17,19,26H,2-13,25H2,1H3/b18-14- |
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| InChIKey | VCEFEBRNICEEFN-JXAWBTAJSA-N |
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| XLogP | 4.00 |
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| TPSA | 117.31 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 563.43 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate?
The IUPAC name of [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate (CID 143331498) is [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate.
What is the SMILES notation for [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate?
The canonical SMILES for [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate is C/C(C(=O)OC12CC3CC(C1)CC(OC(N)C(=O)OCOC1CCCCC1)(C3)C2)=C(/O)I.
What is the InChIKey of [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate?
The InChIKey is VCEFEBRNICEEFN-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H34INO7/c1-14(18(24)26)20(27)32-23-10-15-7-16(11-23)9-22(8-15,12-23)31-19(25)21(28)30-13-29-17-5-3-2-4-6-17/h15-17,19,26H,2-13,25H2,1H3/b18-14-.
What are the key properties of [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate?
[3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate has a molecular weight of 563.43 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-amino-2-(cyclohexyloxymethoxy)-2-oxoethoxy]-1-adamantyl] (E)-3-hydroxy-3-iodo-2-methylprop-2-enoate is sourced from PubChem (CID 143331498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).