2-benzoyloxy-3-hydroxybutanedioic acid;hydrate

C11H12O8 — CID 70424057

IUPAC2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
SMILESO.O=C(OC(C(=O)O)C(O)C(=O)O)c1ccccc1
InChIInChI=1S/C11H10O7.H2O/c12-7(9(13)14)8(10(15)16)18-11(17)6-4-2-1-3-5-6;/h1-5,7-8,12H,(H,13,14)(H,15,16);1H2
InChIKeyZLEOXOKVEIXIBK-UHFFFAOYSA-N
MW272.21 g/mol
LogP-1.08
Rot. Bonds5

About 2-benzoyloxy-3-hydroxybutanedioic acid;hydrate

2-benzoyloxy-3-hydroxybutanedioic acid;hydrate (PubChem CID 70424057) has the molecular formula C11H12O8 and a molecular weight of 272.21 g/mol. Its IUPAC name is 2-benzoyloxy-3-hydroxybutanedioic acid;hydrate.

Molecular Properties

Compound Name2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
PubChem CID70424057
Molecular FormulaC11H12O8
Molecular Weight272.21 g/mol
Exact Mass272.05
IUPAC Name2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
SMILESO.O=C(OC(C(=O)O)C(O)C(=O)O)c1ccccc1
InChIInChI=1S/C11H10O7.H2O/c12-7(9(13)14)8(10(15)16)18-11(17)6-4-2-1-3-5-6;/h1-5,7-8,12H,(H,13,14)(H,15,16);1H2
InChIKeyZLEOXOKVEIXIBK-UHFFFAOYSA-N
XLogP-1.08
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid
CID 68754438
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
CID 162457899
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate
CID 174359329
2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
CID 174297742
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
CID 158220353
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-3-hydroxybutanedioic acid;hydrate?
The IUPAC name of 2-benzoyloxy-3-hydroxybutanedioic acid;hydrate (CID 70424057) is 2-benzoyloxy-3-hydroxybutanedioic acid;hydrate.
What is the SMILES notation for 2-benzoyloxy-3-hydroxybutanedioic acid;hydrate?
The canonical SMILES for 2-benzoyloxy-3-hydroxybutanedioic acid;hydrate is O.O=C(OC(C(=O)O)C(O)C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzoyloxy-3-hydroxybutanedioic acid;hydrate?
The InChIKey is ZLEOXOKVEIXIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O7.H2O/c12-7(9(13)14)8(10(15)16)18-11(17)6-4-2-1-3-5-6;/h1-5,7-8,12H,(H,13,14)(H,15,16);1H2.
What are the key properties of 2-benzoyloxy-3-hydroxybutanedioic acid;hydrate?
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate has a molecular weight of 272.21 g/mol, XLogP of -1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-3-hydroxybutanedioic acid;hydrate is sourced from PubChem (CID 70424057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).