About (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid (PubChem CID 58598602) has the molecular formula C33H46O5
and a molecular weight of 522.73 g/mol. Its IUPAC name is (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid.
Molecular Properties
| Compound Name | (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid |
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| PubChem CID | 58598602 |
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| Molecular Formula | C33H46O5 |
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| Molecular Weight | 522.73 g/mol |
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| Exact Mass | 522.33 |
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| IUPAC Name | (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid |
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| SMILES | CCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CCC(=O)O)c(C)c2)cc1C)CCC |
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| InChI | InChI=1S/C33H46O5/c1-7-18-32(37,19-8-2)20-17-26-11-12-27(21-24(26)5)33(9-3,10-4)28-13-15-30(25(6)22-28)38-23-29(34)14-16-31(35)36/h11-13,15,21-22,29,34,37H,7-10,14,16,18-19,23H2,1-6H3,(H,35,36)/t29-/m0/s1 |
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| InChIKey | DAKBCFOTLMIKHB-LJAQVGFWSA-N |
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| XLogP | 6.70 |
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| TPSA | 86.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.73 |
| LogP ≤ 5 | 6.70 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
The IUPAC name of (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid (CID 58598602) is (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid.
What is the SMILES notation for (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
The canonical SMILES for (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid is CCCC(O)(C#Cc1ccc(C(CC)(CC)c2ccc(OC[C@@H](O)CCC(=O)O)c(C)c2)cc1C)CCC.
What is the InChIKey of (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
The InChIKey is DAKBCFOTLMIKHB-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H46O5/c1-7-18-32(37,19-8-2)20-17-26-11-12-27(21-24(26)5)33(9-3,10-4)28-13-15-30(25(6)22-28)38-23-29(34)14-16-31(35)36/h11-13,15,21-22,29,34,37H,7-10,14,16,18-19,23H2,1-6H3,(H,35,36)/t29-/m0/s1.
What are the key properties of (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
(4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid has a molecular weight of 522.73 g/mol, XLogP of 6.70, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-5-[4-[3-[4-(3-hydroxy-3-propylhex-1-ynyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid is sourced from PubChem (CID 58598602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).