oxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate

C4H5BO7 — CID 173428165

IUPACoxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate
SMILESO=BOOC(=O)C(O)C(O)C=O
InChIInChI=1S/C4H5BO7/c6-1-2(7)3(8)4(9)11-12-5-10/h1-3,7-8H
InChIKeyIDXJOUHUSRQPFA-UHFFFAOYSA-N
MW175.89 g/mol
LogP-2.65
Rot. Bonds5

About oxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate

oxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate (PubChem CID 173428165) has the molecular formula C4H5BO7 and a molecular weight of 175.89 g/mol. Its IUPAC name is oxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate.

Molecular Properties

Compound Nameoxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate
PubChem CID173428165
Molecular FormulaC4H5BO7
Molecular Weight175.89 g/mol
Exact Mass176.01
IUPAC Nameoxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate
SMILESO=BOOC(=O)C(O)C(O)C=O
InChIInChI=1S/C4H5BO7/c6-1-2(7)3(8)4(9)11-12-5-10/h1-3,7-8H
InChIKeyIDXJOUHUSRQPFA-UHFFFAOYSA-N
XLogP-2.65
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.89
LogP ≤ 5-2.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

amino 2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 88685790
(2R,3R)-2,3-dihydroxy-4,5-dioxohexanal
CID 14159388
acetyl (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87902717
ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 131845981
(2R,3R)-N-(1,2-diaminoethyl)-2,3-dihydroxy-4-oxobutanamide;ethane-1,2-diamine;ethene
CID 173046545
(2S,3R,4S,5S)-2,3,5-trihydroxy-4-(2-iodoprop-2-enoyloxy)-6-oxohexanoic acid
CID 175833763
propyl 2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 21477324
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanedial
CID 22790541
2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 14123183
2-hydroxy-2-[(2-methylpropan-2-yl)oxy]acetaldehyde
CID 87848931
acetyl 2,4,5-trihydroxy-3-methoxy-6-oxohexanoate
CID 174696938
iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate)
CID 173117266

Frequently Asked Questions

What is the IUPAC name of oxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate?
The IUPAC name of oxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate (CID 173428165) is oxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate.
What is the SMILES notation for oxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate?
The canonical SMILES for oxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate is O=BOOC(=O)C(O)C(O)C=O.
What is the InChIKey of oxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate?
The InChIKey is IDXJOUHUSRQPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BO7/c6-1-2(7)3(8)4(9)11-12-5-10/h1-3,7-8H.
What are the key properties of oxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate?
oxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate has a molecular weight of 175.89 g/mol, XLogP of -2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxoboranyl 2,3-dihydroxy-4-oxobutaneperoxoate is sourced from PubChem (CID 173428165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).