About disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-)
disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-) (PubChem CID 159547559) has the molecular formula C23H14Na2O11-2
and a molecular weight of 512.33 g/mol. Its IUPAC name is disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-).
Molecular Properties
| Compound Name | disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-) |
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| PubChem CID | 159547559 |
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| Molecular Formula | C23H14Na2O11-2 |
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| Molecular Weight | 512.33 g/mol |
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| Exact Mass | 512.03 |
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| IUPAC Name | disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-) |
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| SMILES | O=[C-]c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+].[O-2] |
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| InChI | InChI=1S/C23H15O10.2Na.O/c24-9-13-7-14(26)21-16(3-1-5-18(21)32-13)30-10-12(25)11-31-17-4-2-6-19-22(17)15(27)8-20(33-19)23(28)29;;;/h1-8,12,25H,10-11H2,(H,28,29);;;/q-1;2*+1;-2/p-1 |
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| InChIKey | UCKUTMZXJBRQOG-UHFFFAOYSA-M |
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| XLogP | -5.57 |
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| TPSA | 184.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.33 |
| LogP ≤ 5 | -5.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-)?
The IUPAC name of disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-) (CID 159547559) is disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-).
What is the SMILES notation for disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-)?
The canonical SMILES for disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-) is O=[C-]c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+].[O-2].
What is the InChIKey of disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-)?
The InChIKey is UCKUTMZXJBRQOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H15O10.2Na.O/c24-9-13-7-14(26)21-16(3-1-5-18(21)32-13)30-10-12(25)11-31-17-4-2-6-19-22(17)15(27)8-20(33-19)23(28)29;;;/h1-8,12,25H,10-11H2,(H,28,29);;;/q-1;2*+1;-2/p-1.
What are the key properties of disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-)?
disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-) has a molecular weight of 512.33 g/mol, XLogP of -5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[2-hydroxy-3-[4-oxo-2-(oxomethyl)chromen-5-yl]oxypropoxy]-4-oxochromene-2-carboxylate;oxygen(2-) is sourced from PubChem (CID 159547559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).