4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate

C6H10O8 — CID 174347069

IUPAC4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate
SMILESCC(=O)OC(=O)C(O)C(O)C(=O)O.O
InChIInChI=1S/C6H8O7.H2O/c1-2(7)13-6(12)4(9)3(8)5(10)11;/h3-4,8-9H,1H3,(H,10,11);1H2
InChIKeyOQYSFOQEYBVIPE-UHFFFAOYSA-N
MW210.14 g/mol
LogP-2.94
Rot. Bonds3

About 4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate

4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate (PubChem CID 174347069) has the molecular formula C6H10O8 and a molecular weight of 210.14 g/mol. Its IUPAC name is 4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate.

Molecular Properties

Compound Name4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate
PubChem CID174347069
Molecular FormulaC6H10O8
Molecular Weight210.14 g/mol
Exact Mass210.04
IUPAC Name4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate
SMILESCC(=O)OC(=O)C(O)C(O)C(=O)O.O
InChIInChI=1S/C6H8O7.H2O/c1-2(7)13-6(12)4(9)3(8)5(10)11;/h3-4,8-9H,1H3,(H,10,11);1H2
InChIKeyOQYSFOQEYBVIPE-UHFFFAOYSA-N
XLogP-2.94
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 5-2.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate 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

2,3-dihydroxy-4-(3-methylbut-2-en-2-yloxy)-4-oxobutanoic acid
CID 174880764
2,3-dihydroxy-4-(2-hydroxypropanoyloxy)-4-oxobutanoic acid
CID 88640812
4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;zinc
CID 174484523
(2R,3R)-4-aminooxy-2,3-dihydroxy-4-oxobutanoic acid
CID 89355402
octasodium;4-[4-(3-carboxy-2,3-dihydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid;hydride
CID 173234889
bis(4-benzoyloxy-2,3-dihydroxy-4-oxobutanoic acid);hydrate
CID 174359329
4-arsanyloxy-2,3-dihydroxy-4-oxobutanoic acid
CID 173073115
4-acetyloxy-3-hydroxy-4-oxobutanoic acid
CID 22352104
dilithium;2,3-dihydroxybutanedioic acid;hydride;hydrate
CID 173273256
dibismuth;tripotassium;pentakis(2,3-dihydroxybutanedioic acid);tetrahydrate
CID 56963012
azane;(2R,3S)-2,3-dihydroxybutanedioic acid
CID 175972290
CID 88745910
CID 88745910

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate?
The IUPAC name of 4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate (CID 174347069) is 4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate.
What is the SMILES notation for 4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate?
The canonical SMILES for 4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate is CC(=O)OC(=O)C(O)C(O)C(=O)O.O.
What is the InChIKey of 4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate?
The InChIKey is OQYSFOQEYBVIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.H2O/c1-2(7)13-6(12)4(9)3(8)5(10)11;/h3-4,8-9H,1H3,(H,10,11);1H2.
What are the key properties of 4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate?
4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate has a molecular weight of 210.14 g/mol, XLogP of -2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-2,3-dihydroxy-4-oxobutanoic acid;hydrate is sourced from PubChem (CID 174347069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).