dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid

C22H20O13 — CID 175757584

IUPACdibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid
SMILESO=C(O)C[C@H](O)C(=O)O.O=C(OC(=O)C(O)C(O)C(=O)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14O8.C4H6O5/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;5-2(4(8)9)1-3(6)7/h1-10,13-14,19-20H;2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyGQQLJKHQXHAPRD-WNQIDUERSA-N
MW492.39 g/mol
LogP-0.62
Rot. Bonds8

About dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid

dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid (PubChem CID 175757584) has the molecular formula C22H20O13 and a molecular weight of 492.39 g/mol. Its IUPAC name is dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Namedibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid
PubChem CID175757584
Molecular FormulaC22H20O13
Molecular Weight492.39 g/mol
Exact Mass492.09
IUPAC Namedibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid
SMILESO=C(O)C[C@H](O)C(=O)O.O=C(OC(=O)C(O)C(O)C(=O)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C18H14O8.C4H6O5/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;5-2(4(8)9)1-3(6)7/h1-10,13-14,19-20H;2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyGQQLJKHQXHAPRD-WNQIDUERSA-N
XLogP-0.62
TPSA222.03 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
CID 158220353
bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate
CID 174359329
2,3-dihydroxypropanoyl benzoate
CID 87057662
[(2R)-2-hydroxy-2-phenylacetyl] benzoate
CID 139898238
2-chloroaniline;2-hydroxybutanedioic acid
CID 67042082
cobalt;2-hydroxybutanedioic acid
CID 87544145
carbonic acid;2-hydroxybutanedioic acid
CID 160732172
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
3-benzoyloxy-3-oxopropanoic acid
CID 19743192
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
2-hydroxybutanedioic acid;hydrate;hydrochloride
CID 172717640
azane;bismuthane;2-hydroxybutanedioic acid
CID 173447177

Frequently Asked Questions

What is the IUPAC name of dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid?
The IUPAC name of dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid (CID 175757584) is dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid.
What is the SMILES notation for dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid?
The canonical SMILES for dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid is O=C(O)C[C@H](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;(2S)-2-hydroxybutanedioic acid?
The InChIKey is GQQLJKHQXHAPRD-WNQIDUERSA-N. The full InChI is InChI=1S/C18H14O8.C4H6O5/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;5-2(4(8)9)1-3(6)7/h1-10,13-14,19-20H;2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1.
What are the key properties of dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid?
dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid has a molecular weight of 492.39 g/mol, XLogP of -0.62, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid is sourced from PubChem (CID 175757584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).