sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite

C46H46ClNaO21SSe — CID 161113423

About sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite

sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite (PubChem CID 161113423) has the molecular formula C46H46ClNaO21SSe and a molecular weight of 1104.32 g/mol. Its IUPAC name is sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite.

Molecular Properties

• Compound Name: sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite
• PubChem CID: 161113423
• Molecular Formula: C46H46ClNaO21SSe
• Molecular Weight: 1104.32 g/mol
• Exact Mass: 1104.10
• IUPAC Name: sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite
• SMILES: CCOC(=O)CC(C)=O.Cc1ccc2c(C(=O)O)cc(=O)oc2c1.Cc1ccc2c(C)cc(=O)oc2c1.Cc1ccc2c(C=O)cc(=O)oc2c1.Cc1cccc(O)c1.O=S(=O)(O)O.O=[Se]=O.[Na+].[O-][Cl+][O-]
• InChI: InChI=1S/C11H8O4.C11H8O3.C11H10O2.C7H8O.C6H10O3.ClO2.Na.H2O4S.O2Se/c1-6-2-3-7-8(11(13)14)5-10(12)15-9(7)4-6;1-7-2-3-9-8(6-12)5-11(13)14-10(9)4-7;1-7-3-4-9-8(2)6-11(12)13-10(9)5-7;1-6-3-2-4-7(8)5-6;1-3-9-6(8)4-5(2)7;2-1-3;;1-5(2,3)4;1-3-2/h2-5H,1H3,(H,13,14);2-6H,1H3;3-6H,1-2H3;2-5,8H,1H3;3-4H2,1-2H3;;;(H2,1,2,3,4);/q;;;;;-1;+1
• InChIKey: DSIUVMYUHPMIKL-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 363.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1104.32
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite?

The IUPAC name of sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite (CID 161113423) is sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite.

What is the SMILES notation for sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite?

The canonical SMILES for sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite is CCOC(=O)CC(C)=O.Cc1ccc2c(C(=O)O)cc(=O)oc2c1.Cc1ccc2c(C)cc(=O)oc2c1.Cc1ccc2c(C=O)cc(=O)oc2c1.Cc1cccc(O)c1.O=S(=O)(O)O.O=[Se]=O.[Na+].[O-][Cl+][O-].

What is the InChIKey of sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite?

The InChIKey is DSIUVMYUHPMIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O4.C11H8O3.C11H10O2.C7H8O.C6H10O3.ClO2.Na.H2O4S.O2Se/c1-6-2-3-7-8(11(13)14)5-10(12)15-9(7)4-6;1-7-2-3-9-8(6-12)5-11(13)14-10(9)4-7;1-7-3-4-9-8(2)6-11(12)13-10(9)5-7;1-6-3-2-4-7(8)5-6;1-3-9-6(8)4-5(2)7;2-1-3;;1-5(2,3)4;1-3-2/h2-5H,1H3,(H,13,14);2-6H,1H3;3-6H,1-2H3;2-5,8H,1H3;3-4H2,1-2H3;;;(H2,1,2,3,4);/q;;;;;-1;+1;;.

What are the key properties of sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite?

sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite has a molecular weight of 1104.32 g/mol, XLogP of 1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4,7-dimethylchromen-2-one;ethyl 3-oxobutanoate;7-methyl-2-oxochromene-4-carbaldehyde;7-methyl-2-oxochromene-4-carboxylic acid;3-methylphenol;selenium dioxide;sulfuric acid;chlorite is sourced from PubChem (CID 161113423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).