3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid

C6H6O8 — CID 174534282

IUPAC3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid
SMILESO=COC(=O)C(O)(C=O)C(O)C(=O)O
InChIInChI=1S/C6H6O8/c7-1-6(13,3(9)4(10)11)5(12)14-2-8/h1-3,9,13H,(H,10,11)
InChIKeyGVGCDTOJVSFSML-UHFFFAOYSA-N
MW206.11 g/mol
LogP-2.94
Rot. Bonds5

About 3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid

3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 174534282) has the molecular formula C6H6O8 and a molecular weight of 206.11 g/mol. Its IUPAC name is 3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID174534282
Molecular FormulaC6H6O8
Molecular Weight206.11 g/mol
Exact Mass206.01
IUPAC Name3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid
SMILESO=COC(=O)C(O)(C=O)C(O)C(=O)O
InChIInChI=1S/C6H6O8/c7-1-6(13,3(9)4(10)11)5(12)14-2-8/h1-3,9,13H,(H,10,11)
InChIKeyGVGCDTOJVSFSML-UHFFFAOYSA-N
XLogP-2.94
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.11
LogP ≤ 5-2.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

formyl 2,2,2-trichloroacetate
CID 57087058
3-formyloxy-2,3-dihydroxypentanedioic acid
CID 134309574
lithium;formyl 2,2-dimethylpropanoate;hydride
CID 174785944
strontium;formyl 2,2-dimethylpropanoate;hydride
CID 174490906
carboxy formate;nickel
CID 88728514
formyl 2,3,4,5-tetrahydroxy-2,3,4-triphenylhexanoate
CID 174594571
(2S)-2,3-dihydroxy-4-methoxy-3-methyl-4-oxobutanoic acid
CID 175112445
2-(1,2-dicarboxy-1,2-dihydroxyethoxy)-2,3-dihydroxybutanedioic acid
CID 141081857
formyl 2,2-dimethylpropanoate;bis(pyridine)
CID 175298462
(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal
CID 123227278
calcium;sodium;carboxy formate;hydride
CID 173156928
formyloxycarbonyl-λ2-plumbane
CID 173056435

Frequently Asked Questions

What is the IUPAC name of 3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid (CID 174534282) is 3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid is O=COC(=O)C(O)(C=O)C(O)C(=O)O.
What is the InChIKey of 3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is GVGCDTOJVSFSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O8/c7-1-6(13,3(9)4(10)11)5(12)14-2-8/h1-3,9,13H,(H,10,11).
What are the key properties of 3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid?
3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 206.11 g/mol, XLogP of -2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-4-formyloxy-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 174534282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).