About (4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one
(4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one (PubChem CID 145007662) has the molecular formula C20H34ClNO4
and a molecular weight of 387.95 g/mol. Its IUPAC name is (4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one.
Molecular Properties
| Compound Name | (4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one |
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| PubChem CID | 145007662 |
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| Molecular Formula | C20H34ClNO4 |
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| Molecular Weight | 387.95 g/mol |
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| Exact Mass | 387.22 |
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| IUPAC Name | (4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one |
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| SMILES | CCCCC(CCl)CC[C@H]1CC(=O)N(C[C@H]2CCCO2)C(C)=C1C(O)O |
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| InChI | InChI=1S/C20H34ClNO4/c1-3-4-6-15(12-21)8-9-16-11-18(23)22(13-17-7-5-10-26-17)14(2)19(16)20(24)25/h15-17,20,24-25H,3-13H2,1-2H3/t15?,16-,17+/m0/s1 |
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| InChIKey | CQSBRZSUNBBBDZ-LRUHZDSUSA-N |
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| XLogP | 3.42 |
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| TPSA | 70.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 387.95 |
| LogP ≤ 5 | 3.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one?
The IUPAC name of (4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one (CID 145007662) is (4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one.
What is the SMILES notation for (4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one?
The canonical SMILES for (4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one is CCCCC(CCl)CC[C@H]1CC(=O)N(C[C@H]2CCCO2)C(C)=C1C(O)O.
What is the InChIKey of (4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one?
The InChIKey is CQSBRZSUNBBBDZ-LRUHZDSUSA-N. The full InChI is InChI=1S/C20H34ClNO4/c1-3-4-6-15(12-21)8-9-16-11-18(23)22(13-17-7-5-10-26-17)14(2)19(16)20(24)25/h15-17,20,24-25H,3-13H2,1-2H3/t15?,16-,17+/m0/s1.
What are the key properties of (4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one?
(4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one has a molecular weight of 387.95 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[3-(chloromethyl)heptyl]-5-(dihydroxymethyl)-6-methyl-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridin-2-one is sourced from PubChem (CID 145007662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).