About [6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
[6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 90323646) has the molecular formula C24H28N2O10S2
and a molecular weight of 568.63 g/mol. Its IUPAC name is [6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate.
Molecular Properties
| Compound Name | [6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate |
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| PubChem CID | 90323646 |
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| Molecular Formula | C24H28N2O10S2 |
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| Molecular Weight | 568.63 g/mol |
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| Exact Mass | 568.12 |
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| IUPAC Name | [6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate |
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| SMILES | C[C@H](C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c1ccc2cc(OC(=O)CCCC[C@@H]3CCSS3)ccc2c1 |
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| InChI | InChI=1S/C24H28N2O10S2/c1-16(24(28)33-14-21(36-26(31)32)15-34-25(29)30)17-6-7-19-13-20(9-8-18(19)12-17)35-23(27)5-3-2-4-22-10-11-37-38-22/h6-9,12-13,16,21-22H,2-5,10-11,14-15H2,1H3/t16-,21?,22+/m0/s1 |
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| InChIKey | NOSUMHQBTCHVBE-GWGYHSHPSA-N |
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| XLogP | 4.89 |
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| TPSA | 157.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 15 |
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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 | 568.63 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The IUPAC name of [6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate (CID 90323646) is [6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for [6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The canonical SMILES for [6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate is C[C@H](C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c1ccc2cc(OC(=O)CCCC[C@@H]3CCSS3)ccc2c1.
What is the InChIKey of [6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate?
The InChIKey is NOSUMHQBTCHVBE-GWGYHSHPSA-N. The full InChI is InChI=1S/C24H28N2O10S2/c1-16(24(28)33-14-21(36-26(31)32)15-34-25(29)30)17-6-7-19-13-20(9-8-18(19)12-17)35-23(27)5-3-2-4-22-10-11-37-38-22/h6-9,12-13,16,21-22H,2-5,10-11,14-15H2,1H3/t16-,21?,22+/m0/s1.
What are the key properties of [6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate?
[6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 568.63 g/mol, XLogP of 4.89, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2S)-1-(2,3-dinitrooxypropoxy)-1-oxopropan-2-yl]naphthalen-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 90323646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).