(2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid

C18H14O8 — CID 87139613

IUPAC(2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid
SMILESO=C(OC(=O)[C@@](O)(C(=O)c1ccccc1)[C@H](O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8/c19-13(11-7-3-1-4-8-11)18(25,14(20)15(21)22)17(24)26-16(23)12-9-5-2-6-10-12/h1-10,14,20,25H,(H,21,22)/t14-,18-/m1/s1
InChIKeyXWENLPDRXQTEPZ-RDTXWAMCSA-N
MW358.30 g/mol
LogP0.43
Rot. Bonds6

About (2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid

(2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 87139613) has the molecular formula C18H14O8 and a molecular weight of 358.30 g/mol. Its IUPAC name is (2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID87139613
Molecular FormulaC18H14O8
Molecular Weight358.30 g/mol
Exact Mass358.07
IUPAC Name(2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid
SMILESO=C(OC(=O)[C@@](O)(C(=O)c1ccccc1)[C@H](O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8/c19-13(11-7-3-1-4-8-11)18(25,14(20)15(21)22)17(24)26-16(23)12-9-5-2-6-10-12/h1-10,14,20,25H,(H,21,22)/t14-,18-/m1/s1
InChIKeyXWENLPDRXQTEPZ-RDTXWAMCSA-N
XLogP0.43
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

potassium (2R,3S)-2-benzoyl-2,3,4-trihydroxy-4-oxobutanoate
CID 67717509
dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
CID 158220353
(3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid
CID 174728342
bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate
CID 174359329
2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid
CID 68754441
(2S,3R)-2,3-dihydroxy-2-(4-methoxybenzoyl)butanedioic acid
CID 175754688
(2S,3R)-2-(4-chlorobenzoyl)-2,3-dihydroxybutanedioic acid
CID 175754690
[(2R)-2-hydroxy-2-phenylacetyl] benzoate
CID 139898238
2-benzoyl-2-chlorooxy-3-hydroxybutanedioic acid
CID 174835503
(2R)-2-[benzoyloxycarbonyl(methyl)amino]propanoic acid
CID 87701580
CID 162308474
CID 162308474
benzoyl benzoate;methylperoxymethane
CID 88758305

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid (CID 87139613) is (2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid is O=C(OC(=O)[C@@](O)(C(=O)c1ccccc1)[C@H](O)C(=O)O)c1ccccc1.
What is the InChIKey of (2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is XWENLPDRXQTEPZ-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H14O8/c19-13(11-7-3-1-4-8-11)18(25,14(20)15(21)22)17(24)26-16(23)12-9-5-2-6-10-12/h1-10,14,20,25H,(H,21,22)/t14-,18-/m1/s1.
What are the key properties of (2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid?
(2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 358.30 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 87139613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).