About [(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate
[(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate (PubChem CID 11225860) has the molecular formula C27H38NO6P
and a molecular weight of 503.58 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate.
Molecular Properties
| Compound Name | [(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate |
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| PubChem CID | 11225860 |
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| Molecular Formula | C27H38NO6P |
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| Molecular Weight | 503.58 g/mol |
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| Exact Mass | 503.24 |
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| IUPAC Name | [(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate |
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| SMILES | CCCCCCCCc1ccc(CC[C@](CO)(COP(=O)(O)O)N2Cc3ccccc3C2=O)cc1 |
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| InChI | InChI=1S/C27H38NO6P/c1-2-3-4-5-6-7-10-22-13-15-23(16-14-22)17-18-27(20-29,21-34-35(31,32)33)28-19-24-11-8-9-12-25(24)26(28)30/h8-9,11-16,29H,2-7,10,17-21H2,1H3,(H2,31,32,33)/t27-/m0/s1 |
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| InChIKey | AOEUUNHBOXAAIP-MHZLTWQESA-N |
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| XLogP | 5.02 |
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| TPSA | 107.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.58 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate?
The IUPAC name of [(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate (CID 11225860) is [(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate?
The canonical SMILES for [(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate is CCCCCCCCc1ccc(CC[C@](CO)(COP(=O)(O)O)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate?
The InChIKey is AOEUUNHBOXAAIP-MHZLTWQESA-N. The full InChI is InChI=1S/C27H38NO6P/c1-2-3-4-5-6-7-10-22-13-15-23(16-14-22)17-18-27(20-29,21-34-35(31,32)33)28-19-24-11-8-9-12-25(24)26(28)30/h8-9,11-16,29H,2-7,10,17-21H2,1H3,(H2,31,32,33)/t27-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate?
[(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate has a molecular weight of 503.58 g/mol, XLogP of 5.02, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)-4-(4-octylphenyl)-2-(3-oxo-1H-isoindol-2-yl)butyl] dihydrogen phosphate is sourced from PubChem (CID 11225860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).