bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate

C22H22O15 — CID 174359329

IUPACbis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate
SMILESO.O=C(OC(=O)C(O)C(O)C(=O)O)c1ccccc1.O=C(OC(=O)C(O)C(O)C(=O)O)c1ccccc1
InChIInChI=1S/2C11H10O7.H2O/c2*12-7(9(14)15)8(13)11(17)18-10(16)6-4-2-1-3-5-6;/h2*1-5,7-8,12-13H,(H,14,15);1H2
InChIKeyDYNKUGQVUMOVLT-UHFFFAOYSA-N
MW526.40 g/mol
LogP-2.47
Rot. Bonds8

About bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate

bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate (PubChem CID 174359329) has the molecular formula C22H22O15 and a molecular weight of 526.40 g/mol. Its IUPAC name is bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate.

Molecular Properties

Compound Namebis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate
PubChem CID174359329
Molecular FormulaC22H22O15
Molecular Weight526.40 g/mol
Exact Mass526.10
IUPAC Namebis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate
SMILESO.O=C(OC(=O)C(O)C(O)C(=O)O)c1ccccc1.O=C(OC(=O)C(O)C(O)C(=O)O)c1ccccc1
InChIInChI=1S/2C11H10O7.H2O/c2*12-7(9(14)15)8(13)11(17)18-10(16)6-4-2-1-3-5-6;/h2*1-5,7-8,12-13H,(H,14,15);1H2
InChIKeyDYNKUGQVUMOVLT-UHFFFAOYSA-N
XLogP-2.47
TPSA273.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.40
LogP ≤ 5-2.47
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

dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
CID 158220353
dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid
CID 175757584
(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate
CID 141300384
[(2R)-2-hydroxy-2-phenylacetyl] benzoate
CID 139898238
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
2,3-dihydroxypropanoyl benzoate
CID 87057662
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
4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate
CID 174347069
CID 162308474
CID 162308474

Frequently Asked Questions

What is the IUPAC name of bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate?
The IUPAC name of bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate (CID 174359329) is bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate.
What is the SMILES notation for bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate?
The canonical SMILES for bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate is O.O=C(OC(=O)C(O)C(O)C(=O)O)c1ccccc1.O=C(OC(=O)C(O)C(O)C(=O)O)c1ccccc1.
What is the InChIKey of bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate?
The InChIKey is DYNKUGQVUMOVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10O7.H2O/c2*12-7(9(14)15)8(13)11(17)18-10(16)6-4-2-1-3-5-6;/h2*1-5,7-8,12-13H,(H,14,15);1H2.
What are the key properties of bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate?
bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate has a molecular weight of 526.40 g/mol, XLogP of -2.47, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate is sourced from PubChem (CID 174359329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).