2,3,4,5-tetrahydroxy-6-oxohexanoate

C6H9O7- — CID 14123183

IUPAC2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESO=CC(O)C(O)C(O)C(O)C(=O)[O-]
InChIInChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1
InChIKeyIAJILQKETJEXLJ-UHFFFAOYSA-M
MW193.13 g/mol
LogP-4.62
Rot. Bonds5

About 2,3,4,5-tetrahydroxy-6-oxohexanoate

2,3,4,5-tetrahydroxy-6-oxohexanoate (PubChem CID 14123183) has the molecular formula C6H9O7- and a molecular weight of 193.13 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxy-6-oxohexanoate.

Molecular Properties

Compound Name2,3,4,5-tetrahydroxy-6-oxohexanoate
PubChem CID14123183
Molecular FormulaC6H9O7-
Molecular Weight193.13 g/mol
Exact Mass193.04
IUPAC Name2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESO=CC(O)C(O)C(O)C(O)C(=O)[O-]
InChIInChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1
InChIKeyIAJILQKETJEXLJ-UHFFFAOYSA-M
XLogP-4.62
TPSA138.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 5-4.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate)
CID 173117266
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate
CID 21145067
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate
CID 21145043
potassium;cobalt(2+);tris((2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate);heptakis((2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid)
CID 161254987
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium
CID 155587187
carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 118856438
(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11988282
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 5288393
ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161182405
calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 54675058
bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate)
CID 11377634
iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11701673

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxy-6-oxohexanoate?
The IUPAC name of 2,3,4,5-tetrahydroxy-6-oxohexanoate (CID 14123183) is 2,3,4,5-tetrahydroxy-6-oxohexanoate.
What is the SMILES notation for 2,3,4,5-tetrahydroxy-6-oxohexanoate?
The canonical SMILES for 2,3,4,5-tetrahydroxy-6-oxohexanoate is O=CC(O)C(O)C(O)C(O)C(=O)[O-].
What is the InChIKey of 2,3,4,5-tetrahydroxy-6-oxohexanoate?
The InChIKey is IAJILQKETJEXLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/p-1.
What are the key properties of 2,3,4,5-tetrahydroxy-6-oxohexanoate?
2,3,4,5-tetrahydroxy-6-oxohexanoate has a molecular weight of 193.13 g/mol, XLogP of -4.62, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydroxy-6-oxohexanoate is sourced from PubChem (CID 14123183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).