2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid

C22H20O14 — CID 68754441

IUPAC2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=C(OC(C(=O)O)(C(=O)c1ccccc1)C(O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C4H6O6/c19-13(11-7-3-1-4-8-11)18(17(24)25,14(20)15(21)22)26-16(23)12-9-5-2-6-10-12;5-1(3(7)8)2(6)4(9)10/h1-10,14,20H,(H,21,22)(H,24,25);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyKGSRMCXNWMFGDP-UHFFFAOYSA-N
MW508.39 g/mol
LogP-1.13
Rot. Bonds10

About 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid

2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid (PubChem CID 68754441) has the molecular formula C22H20O14 and a molecular weight of 508.39 g/mol. Its IUPAC name is 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid
PubChem CID68754441
Molecular FormulaC22H20O14
Molecular Weight508.39 g/mol
Exact Mass508.09
IUPAC Name2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=C(OC(C(=O)O)(C(=O)c1ccccc1)C(O)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C4H6O6/c19-13(11-7-3-1-4-8-11)18(17(24)25,14(20)15(21)22)26-16(23)12-9-5-2-6-10-12;5-1(3(7)8)2(6)4(9)10/h1-10,14,20H,(H,21,22)(H,24,25);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyKGSRMCXNWMFGDP-UHFFFAOYSA-N
XLogP-1.13
TPSA253.26 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.39
LogP ≤ 5-1.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-benzoyl-3-benzoyloxy-2-hydroxy-4-methylperoxy-4-oxobutanoic acid
CID 174728342
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
dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
CID 158220353
bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate
CID 174359329
(2S,3S)-3-benzoyl-4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid
CID 87139613
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 70063643
CID 162139404
CID 162139404
benzoyl benzenecarboperoxoate;hydron
CID 20524010
1,1'-biphenyl;2,3-dihydroxybutanedioic acid
CID 70563433

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid?
The IUPAC name of 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid (CID 68754441) is 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)O.O=C(OC(C(=O)O)(C(=O)c1ccccc1)C(O)C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid?
The InChIKey is KGSRMCXNWMFGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8.C4H6O6/c19-13(11-7-3-1-4-8-11)18(17(24)25,14(20)15(21)22)26-16(23)12-9-5-2-6-10-12;5-1(3(7)8)2(6)4(9)10/h1-10,14,20H,(H,21,22)(H,24,25);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid?
2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid has a molecular weight of 508.39 g/mol, XLogP of -1.13, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-2-benzoyloxy-3-hydroxybutanedioic acid;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 68754441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).