About methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate
methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate (PubChem CID 176514774) has the molecular formula C29H39NO5
and a molecular weight of 481.63 g/mol. Its IUPAC name is methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate.
Molecular Properties
| Compound Name | methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate |
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| PubChem CID | 176514774 |
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| Molecular Formula | C29H39NO5 |
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| Molecular Weight | 481.63 g/mol |
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| Exact Mass | 481.28 |
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| IUPAC Name | methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate |
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| SMILES | CCCCCC(O)/C=C/C1c2cc(CCCCC(=O)OC)n(-c3ccc(C(C)=O)cc3)c2CC1O |
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| InChI | InChI=1S/C29H39NO5/c1-4-5-6-10-24(32)16-17-25-26-18-23(9-7-8-11-29(34)35-3)30(27(26)19-28(25)33)22-14-12-21(13-15-22)20(2)31/h12-18,24-25,28,32-33H,4-11,19H2,1-3H3/b17-16+ |
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| InChIKey | ULWRGBHUEZSAHL-WUKNDPDISA-N |
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| XLogP | 5.06 |
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| TPSA | 88.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 481.63 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate?
The IUPAC name of methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate (CID 176514774) is methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate?
The canonical SMILES for methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate is CCCCCC(O)/C=C/C1c2cc(CCCCC(=O)OC)n(-c3ccc(C(C)=O)cc3)c2CC1O.
What is the InChIKey of methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate?
The InChIKey is ULWRGBHUEZSAHL-WUKNDPDISA-N. The full InChI is InChI=1S/C29H39NO5/c1-4-5-6-10-24(32)16-17-25-26-18-23(9-7-8-11-29(34)35-3)30(27(26)19-28(25)33)22-14-12-21(13-15-22)20(2)31/h12-18,24-25,28,32-33H,4-11,19H2,1-3H3/b17-16+.
What are the key properties of methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate?
methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate has a molecular weight of 481.63 g/mol, XLogP of 5.06, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(4-acetylphenyl)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-5,6-dihydro-4H-cyclopenta[b]pyrrol-2-yl]pentanoate is sourced from PubChem (CID 176514774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).