(3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid

C19H16O9 — CID 174728342

IUPAC(3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid
SMILESCOOC(=O)[C@](OC(=O)c1ccccc1)(C(=O)c1ccccc1)C(O)C(=O)O
InChIInChI=1S/C19H16O9/c1-26-28-18(25)19(15(21)16(22)23,14(20)12-8-4-2-5-9-12)27-17(24)13-10-6-3-7-11-13/h2-11,15,21H,1H3,(H,22,23)/t15?,19-/m0/s1
InChIKeyLTGMHGZPSSMJFP-FUBQLUNQSA-N
MW388.33 g/mol
LogP1.02
Rot. Bonds8

About (3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid

(3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid (PubChem CID 174728342) has the molecular formula C19H16O9 and a molecular weight of 388.33 g/mol. Its IUPAC name is (3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid
PubChem CID174728342
Molecular FormulaC19H16O9
Molecular Weight388.33 g/mol
Exact Mass388.08
IUPAC Name(3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid
SMILESCOOC(=O)[C@](OC(=O)c1ccccc1)(C(=O)c1ccccc1)C(O)C(=O)O
InChIInChI=1S/C19H16O9/c1-26-28-18(25)19(15(21)16(22)23,14(20)12-8-4-2-5-9-12)27-17(24)13-10-6-3-7-11-13/h2-11,15,21H,1H3,(H,22,23)/t15?,19-/m0/s1
InChIKeyLTGMHGZPSSMJFP-FUBQLUNQSA-N
XLogP1.02
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid
CID 68754441
2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate
CID 70363077
2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid
CID 174835503
2-benzoyl-2-benzoyloxy-3-(4-methylphenoxy)butanedioic acid
CID 68556881
(2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid
CID 87139613
benzoyl benzenecarboperoxoate;hydron
CID 20524010
CID 162139404
CID 162139404
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
benzoyl benzoate;methylperoxymethane
CID 88758305
methyl 2,2-dihydroxy-3-oxo-3-phenylpropanoate
CID 10081832
2,3-dibenzoyloxy-2-methoxybutanedioic acid
CID 90009144
(3-ethyl-5-hydroxy-2-methylheptan-3-yl) benzoate
CID 174411625

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid (CID 174728342) is (3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid is COOC(=O)[C@](OC(=O)c1ccccc1)(C(=O)c1ccccc1)C(O)C(=O)O.
What is the InChIKey of (3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid?
The InChIKey is LTGMHGZPSSMJFP-FUBQLUNQSA-N. The full InChI is InChI=1S/C19H16O9/c1-26-28-18(25)19(15(21)16(22)23,14(20)12-8-4-2-5-9-12)27-17(24)13-10-6-3-7-11-13/h2-11,15,21H,1H3,(H,22,23)/t15?,19-/m0/s1.
What are the key properties of (3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid?
(3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid has a molecular weight of 388.33 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid is sourced from PubChem (CID 174728342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).