(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate

C17H16O8 — CID 141300384

IUPAC(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate
SMILESO.O=C(OC(=O)[C@H](O)[C@@H](O)C(=O)O)c1ccccc1-c1ccccc1
InChIInChI=1S/C17H14O7.H2O/c18-13(15(20)21)14(19)17(23)24-16(22)12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13-14,18-19H,(H,20,21);1H2/t13-,14-;/m1./s1
InChIKeyZECYFOQPMIZSEW-DTPOWOMPSA-N
MW348.31 g/mol
LogP0.02
Rot. Bonds5

About (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate

(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate (PubChem CID 141300384) has the molecular formula C17H16O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate
PubChem CID141300384
Molecular FormulaC17H16O8
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Name(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate
SMILESO.O=C(OC(=O)[C@H](O)[C@@H](O)C(=O)O)c1ccccc1-c1ccccc1
InChIInChI=1S/C17H14O7.H2O/c18-13(15(20)21)14(19)17(23)24-16(22)12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13-14,18-19H,(H,20,21);1H2/t13-,14-;/m1./s1
InChIKeyZECYFOQPMIZSEW-DTPOWOMPSA-N
XLogP0.02
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;2,3-dihydroxybutanedioic acid
CID 158220353
dimethylcarbamoyl 2-phenylbenzoate
CID 143517009
1,1'-biphenyl;2,3-dihydroxybutanedioic acid
CID 70563433
2-[2-[2-[2-(2-phenylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2-phenylbenzoate
CID 23024567
2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid
CID 54194776
(3,3-dimethyl-2-oxobutyl) 2-phenylbenzoate
CID 955183
bis[2-hydroxy-3-(2-phenylphenoxy)propyl] benzene-1,2-dicarboxylate
CID 142703345
acetylene;2-phenylbenzoic acid
CID 67726329
dibenzoyl 2,3-dihydroxybutanedioate;(2S)-2-hydroxybutanedioic acid
CID 175757584
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
2,4,4-trihydroxy-1-(2-phenylphenyl)butan-1-one
CID 141279950

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate (CID 141300384) is (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate is O.O=C(OC(=O)[C@H](O)[C@@H](O)C(=O)O)c1ccccc1-c1ccccc1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate?
The InChIKey is ZECYFOQPMIZSEW-DTPOWOMPSA-N. The full InChI is InChI=1S/C17H14O7.H2O/c18-13(15(20)21)14(19)17(23)24-16(22)12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h1-9,13-14,18-19H,(H,20,21);1H2/t13-,14-;/m1./s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate?
(2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate has a molecular weight of 348.31 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4-oxo-4-(2-phenylbenzoyl)oxybutanoic acid;hydrate is sourced from PubChem (CID 141300384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).