potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate

C11H9KO7 — CID 67717509

IUPACpotassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate
SMILESO=C(O)[C@@H](O)[C@](O)(C(=O)[O-])C(=O)c1ccccc1.[K+]
InChIInChI=1S/C11H10O7.K/c12-7(6-4-2-1-3-5-6)11(18,10(16)17)8(13)9(14)15;/h1-5,8,13,18H,(H,14,15)(H,16,17);/q;+1/p-1/t8-,11+;/m1./s1
InChIKeyVMLQFPTYGGJXGY-NINOIYOQSA-M
MW292.28 g/mol
LogP-5.20
Rot. Bonds5

About potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate

potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate (PubChem CID 67717509) has the molecular formula C11H9KO7 and a molecular weight of 292.28 g/mol. Its IUPAC name is potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate.

Molecular Properties

Compound Namepotassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate
PubChem CID67717509
Molecular FormulaC11H9KO7
Molecular Weight292.28 g/mol
Exact Mass292.00
IUPAC Namepotassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate
SMILESO=C(O)[C@@H](O)[C@](O)(C(=O)[O-])C(=O)c1ccccc1.[K+]
InChIInChI=1S/C11H10O7.K/c12-7(6-4-2-1-3-5-6)11(18,10(16)17)8(13)9(14)15;/h1-5,8,13,18H,(H,14,15)(H,16,17);/q;+1/p-1/t8-,11+;/m1./s1
InChIKeyVMLQFPTYGGJXGY-NINOIYOQSA-M
XLogP-5.20
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 5-5.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid
CID 87139613
potassium 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 132514388
(2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid
CID 175754690
CID 57211596
CID 57211596
(2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid
CID 175754688
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid
CID 174835503
2-methyl-3-oxo-3-phenylpropanoate
CID 23290395
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol
CID 68509755
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588

Frequently Asked Questions

What is the IUPAC name of potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate?
The IUPAC name of potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate (CID 67717509) is potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate.
What is the SMILES notation for potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate?
The canonical SMILES for potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate is O=C(O)[C@@H](O)[C@](O)(C(=O)[O-])C(=O)c1ccccc1.[K+].
What is the InChIKey of potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate?
The InChIKey is VMLQFPTYGGJXGY-NINOIYOQSA-M. The full InChI is InChI=1S/C11H10O7.K/c12-7(6-4-2-1-3-5-6)11(18,10(16)17)8(13)9(14)15;/h1-5,8,13,18H,(H,14,15)(H,16,17);/q;+1/p-1/t8-,11+;/m1./s1.
What are the key properties of potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate?
potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate has a molecular weight of 292.28 g/mol, XLogP of -5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate is sourced from PubChem (CID 67717509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).