sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite

C45H38ClNaO19Se — CID 158920657

IUPACsodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite
SMILESCc1occc(=O)c1O.Cc1occc(=O)c1OCc1ccccc1.O=C(O)c1occc(=O)c1OCc1ccccc1.O=Cc1occc(=O)c1OCc1ccccc1.O=[Se]=O.[Na+].[O-][Cl+][O-]
InChIInChI=1S/C13H10O5.C13H10O4.C13H12O3.C6H6O3.ClO2.Na.O2Se/c14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9;14-8-12-13(11(15)6-7-16-12)17-9-10-4-2-1-3-5-10;1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11;1-4-6(8)5(7)2-3-9-4;2-1-3;;1-3-2/h1-7H,8H2,(H,15,16);1-8H,9H2;2-8H,9H2,1H3;2-3,8H,1H3;;;/q;;;;-1;+1;
InChIKeyJHUFUQUTUOWPJN-UHFFFAOYSA-N
MW1020.18 g/mol
LogP1.14
Rot. Bonds11

About sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite

sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite (PubChem CID 158920657) has the molecular formula C45H38ClNaO19Se and a molecular weight of 1020.18 g/mol. Its IUPAC name is sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite.

Molecular Properties

Compound Namesodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite
PubChem CID158920657
Molecular FormulaC45H38ClNaO19Se
Molecular Weight1020.18 g/mol
Exact Mass1020.08
IUPAC Namesodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite
SMILESCc1occc(=O)c1O.Cc1occc(=O)c1OCc1ccccc1.O=C(O)c1occc(=O)c1OCc1ccccc1.O=Cc1occc(=O)c1OCc1ccccc1.O=[Se]=O.[Na+].[O-][Cl+][O-]
InChIInChI=1S/C13H10O5.C13H10O4.C13H12O3.C6H6O3.ClO2.Na.O2Se/c14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9;14-8-12-13(11(15)6-7-16-12)17-9-10-4-2-1-3-5-10;1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11;1-4-6(8)5(7)2-3-9-4;2-1-3;;1-3-2/h1-7H,8H2,(H,15,16);1-8H,9H2;2-8H,9H2,1H3;2-3,8H,1H3;;;/q;;;;-1;+1;
InChIKeyJHUFUQUTUOWPJN-UHFFFAOYSA-N
XLogP1.14
TPSA303.39 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001020.18
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite with MolForge

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Related Compounds

2-methyl-3-phenylmethoxypyran-4-one
CID 1490119
6-methyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde
CID 12011187
3-butoxy-4-oxopyran-2-carboxylic acid
CID 87065598
sodium;2-aminoacetate;3-aminopropanoic acid;1-(3-aminopropyl)-2-methyl-3-phenylmethoxypyridin-4-one;chloromethylbenzene;ethane;3-hydroxy-2-methylpyran-4-one;methane;methanol;2-(2-methyl-4-oxo-3-phenylmethoxy-1-pyridinyl)acetic acid;2-methyl-3-phenylmethoxypyran-4-one;propane-1,3-diamine;hydrochloride
CID 161139327
[5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid
CID 90999372
[4-[[4-oxo-2-[(4-phenylphenyl)methylcarbamoyl]pyran-3-yl]oxymethyl]phenyl] acetate
CID 72701668
sodium;3-aminopropane-1,2-diol;1-[2,3-bis(phenylmethoxy)propyl]-2-methyl-3-phenylmethoxypyridin-4-one;1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carbaldehyde;1-[2,3-bis(phenylmethoxy)propyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid;1-(2,3-dihydroxypropyl)-2-methyl-3-phenylmethoxypyridin-4-one;hydride;2-methyl-3-phenylmethoxypyran-4-one
CID 162157050
6-methyl-4-oxo-3-phenylmethoxy-1-prop-2-enylpyridine-2-carboxylic acid
CID 66941827
6-methyl-N-naphthalen-1-yl-4-oxo-3-phenylmethoxypyran-2-carboxamide
CID 44593096
1-(2-hydroxyethyl)-2-methyl-3-phenylmethoxypyridin-4-one;3-hydroxy-1-(2-hydroxyethyl)-2-methylpyridin-4-one
CID 158779776
2-chloro-4-ethyl-6-hydroxy-3-methyl-5-phenylmethoxybenzoic acid
CID 141171152
2-methyl-3-(2-methylprop-2-enoxy)pyran-4-one
CID 82064655

Frequently Asked Questions

What is the IUPAC name of sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite?
The IUPAC name of sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite (CID 158920657) is sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite.
What is the SMILES notation for sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite?
The canonical SMILES for sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite is Cc1occc(=O)c1O.Cc1occc(=O)c1OCc1ccccc1.O=C(O)c1occc(=O)c1OCc1ccccc1.O=Cc1occc(=O)c1OCc1ccccc1.O=[Se]=O.[Na+].[O-][Cl+][O-].
What is the InChIKey of sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite?
The InChIKey is JHUFUQUTUOWPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O5.C13H10O4.C13H12O3.C6H6O3.ClO2.Na.O2Se/c14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9;14-8-12-13(11(15)6-7-16-12)17-9-10-4-2-1-3-5-10;1-10-13(12(14)7-8-15-10)16-9-11-5-3-2-4-6-11;1-4-6(8)5(7)2-3-9-4;2-1-3;;1-3-2/h1-7H,8H2,(H,15,16);1-8H,9H2;2-8H,9H2,1H3;2-3,8H,1H3;;;/q;;;;-1;+1;.
What are the key properties of sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite?
sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite has a molecular weight of 1020.18 g/mol, XLogP of 1.14, 11 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite is sourced from PubChem (CID 158920657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).