About [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate
[1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate (PubChem CID 163155954) has the molecular formula C29H53N2O7+
and a molecular weight of 541.75 g/mol. Its IUPAC name is [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate.
Molecular Properties
| Compound Name | [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate |
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| PubChem CID | 163155954 |
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| Molecular Formula | C29H53N2O7+ |
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| Molecular Weight | 541.75 g/mol |
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| Exact Mass | 541.38 |
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| IUPAC Name | [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate |
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| SMILES | COC1CC(CCC(CC(OC(C)=O)C2CCCCCC(O)C2)OC(C)=O)C(C2CC[NH2+]C(N)C2)CC1O |
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| InChI | InChI=1S/C29H52N2O7/c1-18(32)37-24(16-27(38-19(2)33)22-7-5-4-6-8-23(34)13-22)10-9-20-14-28(36-3)26(35)17-25(20)21-11-12-31-29(30)15-21/h20-29,31,34-35H,4-17,30H2,1-3H3/p+1 |
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| InChIKey | IHRHYJMWPJNAHX-UHFFFAOYSA-O |
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| XLogP | 2.01 |
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| TPSA | 144.92 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 541.75 |
| LogP ≤ 5 | 2.01 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate?
The IUPAC name of [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate (CID 163155954) is [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate.
What is the SMILES notation for [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate?
The canonical SMILES for [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate is COC1CC(CCC(CC(OC(C)=O)C2CCCCCC(O)C2)OC(C)=O)C(C2CC[NH2+]C(N)C2)CC1O.
What is the InChIKey of [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate?
The InChIKey is IHRHYJMWPJNAHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H52N2O7/c1-18(32)37-24(16-27(38-19(2)33)22-7-5-4-6-8-23(34)13-22)10-9-20-14-28(36-3)26(35)17-25(20)21-11-12-31-29(30)15-21/h20-29,31,34-35H,4-17,30H2,1-3H3/p+1.
What are the key properties of [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate?
[1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate has a molecular weight of 541.75 g/mol, XLogP of 2.01, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-5-[2-(2-aminopiperidin-1-ium-4-yl)-4-hydroxy-5-methoxycyclohexyl]-1-(3-hydroxycyclooctyl)pentan-3-yl] acetate is sourced from PubChem (CID 163155954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).