2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid

C18H14O8 — CID 141186854

IUPAC2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
SMILES[2H]OC(=O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C18H14O8/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h1-10,25-26H,(H,21,22)(H,23,24)/i/hD
InChIKeyOCQAXYHNMWVLRH-DYCDLGHISA-N
MW359.31 g/mol
LogP0.38
Rot. Bonds7

About 2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid

2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 141186854) has the molecular formula C18H14O8 and a molecular weight of 359.31 g/mol. Its IUPAC name is 2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID141186854
Molecular FormulaC18H14O8
Molecular Weight359.31 g/mol
Exact Mass359.08
IUPAC Name2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid
SMILES[2H]OC(=O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C18H14O8/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h1-10,25-26H,(H,21,22)(H,23,24)/i/hD
InChIKeyOCQAXYHNMWVLRH-DYCDLGHISA-N
XLogP0.38
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;hydrate
CID 130366077
2-benzoyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 141115442
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;(2R)-1-(dimethylamino)propan-2-ol
CID 68509755
(2S,3R)-2-benzoyl-2,3-dihydroxy-3-methoxybutanedioic acid
CID 141050108
(2R)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoic acid
CID 97115094
(3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 175569643
bis(2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid);hydrate
CID 67109650
deuterio benzoate
CID 13000560
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
CID 57211596
CID 57211596
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
ethane;2,2,2-tribromo-1-phenylethanone
CID 159508588

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid (CID 141186854) is 2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid is [2H]OC(=O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is OCQAXYHNMWVLRH-DYCDLGHISA-N. The full InChI is InChI=1S/C18H14O8/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12/h1-10,25-26H,(H,21,22)(H,23,24)/i/hD.
What are the key properties of 2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid?
2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 359.31 g/mol, XLogP of 0.38, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyl-4-deuteriooxy-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 141186854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).