(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate

C6H9O11S-3 — CID 21145043

IUPAC(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=S(=O)([O-])[O-]
InChIInChI=1S/C6H10O7.H2O4S/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-5(2,3)4/h1-5,8-11H,(H,12,13);(H2,1,2,3,4)/p-3/t2-,3+,4-,5+;/m0./s1
InChIKeyMGXQNMLHMKAXJR-XVWKMKMJSA-K
MW289.19 g/mol
LogP-5.96
Rot. Bonds5

About (2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate

(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate (PubChem CID 21145043) has the molecular formula C6H9O11S-3 and a molecular weight of 289.19 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate
PubChem CID21145043
Molecular FormulaC6H9O11S-3
Molecular Weight289.19 g/mol
Exact Mass288.99
IUPAC Name(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate
SMILESO=C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=S(=O)([O-])[O-]
InChIInChI=1S/C6H10O7.H2O4S/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-5(2,3)4/h1-5,8-11H,(H,12,13);(H2,1,2,3,4)/p-3/t2-,3+,4-,5+;/m0./s1
InChIKeyMGXQNMLHMKAXJR-XVWKMKMJSA-K
XLogP-5.96
TPSA218.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.19
LogP ≤ 5-5.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 14123183
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
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
sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 174175458
carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 118856438
lithium;sodium;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 140580975
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 5288393
(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11988282
2,3-dihydroxybutanedioate;iron(6+);disulfate
CID 172847338
dicalcium;2,3-dihydroxybutanedioate;sulfate
CID 175489646

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate?
The IUPAC name of (2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate (CID 21145043) is (2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate.
What is the SMILES notation for (2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate?
The canonical SMILES for (2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate is O=C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=S(=O)([O-])[O-].
What is the InChIKey of (2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate?
The InChIKey is MGXQNMLHMKAXJR-XVWKMKMJSA-K. The full InChI is InChI=1S/C6H10O7.H2O4S/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-5(2,3)4/h1-5,8-11H,(H,12,13);(H2,1,2,3,4)/p-3/t2-,3+,4-,5+;/m0./s1.
What are the key properties of (2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate?
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate has a molecular weight of 289.19 g/mol, XLogP of -5.96, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate is sourced from PubChem (CID 21145043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).