dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid

C22H20O14 — CID 158220353

IUPACdibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=C(OC(=O)C(O)C(O)C(=O)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14O8.C4H6O6/c19-13(17(23)25-15(21)11-7-3-1-4-8-11)14(20)18(24)26-16(22)12-9-5-2-6-10-12;5-1(3(7)8)2(6)4(9)10/h1-10,13-14,19-20H;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGDDZCYJRHQJOPH-UHFFFAOYSA-N
MW508.39 g/mol
LogP-1.65
Rot. Bonds8

About dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid

dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid (PubChem CID 158220353) has the molecular formula C22H20O14 and a molecular weight of 508.39 g/mol. Its IUPAC name is dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namedibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
PubChem CID158220353
Molecular FormulaC22H20O14
Molecular Weight508.39 g/mol
Exact Mass508.09
IUPAC Namedibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=C(OC(=O)C(O)C(O)C(=O)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14O8.C4H6O6/c19-13(17(23)25-15(21)11-7-3-1-4-8-11)14(20)18(24)26-16(22)12-9-5-2-6-10-12;5-1(3(7)8)2(6)4(9)10/h1-10,13-14,19-20H;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGDDZCYJRHQJOPH-UHFFFAOYSA-N
XLogP-1.65
TPSA242.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.39
LogP ≤ 5-1.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate
CID 174359329
dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid
CID 175757584
[(2R)-2-hydroxy-2-phenylacetyl] benzoate
CID 139898238
2,3-dihydroxypropanoyl benzoate
CID 87057662
(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate
CID 141300384
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid
CID 68754438
[(2S)-2-amino-5-methylhexanoyl] benzoate
CID 131713778
1,1'-biphenyl;2,3-dihydroxybutanedioic acid
CID 70563433
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
CID 162308474
CID 162308474
benzoyl benzoate;methylperoxymethane
CID 88758305

Frequently Asked Questions

What is the IUPAC name of dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid?
The IUPAC name of dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid (CID 158220353) is dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid?
The canonical SMILES for dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)O.O=C(OC(=O)C(O)C(O)C(=O)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid?
The InChIKey is GDDZCYJRHQJOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8.C4H6O6/c19-13(17(23)25-15(21)11-7-3-1-4-8-11)14(20)18(24)26-16(22)12-9-5-2-6-10-12;5-1(3(7)8)2(6)4(9)10/h1-10,13-14,19-20H;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid?
dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid has a molecular weight of 508.39 g/mol, XLogP of -1.65, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 158220353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).