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

C12H25NO7 — CID 155587187

IUPAC(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium
SMILESCC[NH+](CC)CC.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]
InChIInChI=1S/C6H15N.C6H10O7/c1-4-7(5-2)6-3;7-1-2(8)3(9)4(10)5(11)6(12)13/h4-6H2,1-3H3;1-5,8-11H,(H,12,13)/t;2-,3+,4-,5-/m.0/s1
InChIKeyKYBGPKVLYCBGRF-LRDBBFHQSA-N
MW295.33 g/mol
LogP-4.69
Rot. Bonds8

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

(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium (PubChem CID 155587187) has the molecular formula C12H25NO7 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium
PubChem CID155587187
Molecular FormulaC12H25NO7
Molecular Weight295.33 g/mol
Exact Mass295.16
IUPAC Name(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium
SMILESCC[NH+](CC)CC.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]
InChIInChI=1S/C6H15N.C6H10O7/c1-4-7(5-2)6-3;7-1-2(8)3(9)4(10)5(11)6(12)13/h4-6H2,1-3H3;1-5,8-11H,(H,12,13)/t;2-,3+,4-,5-/m.0/s1
InChIKeyKYBGPKVLYCBGRF-LRDBBFHQSA-N
XLogP-4.69
TPSA142.56 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 5-4.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium with MolForge

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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
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate
CID 21145043
carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 118856438
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
ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161182405
hydrogen carbonate;bis(triethylazanium);formate
CID 159663993
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 5288393
(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11988282
ethyl (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 131845981
bis(2-diphenylphosphanylethyl(diphenyl)phosphane);gold(1+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 173374442

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium?
The IUPAC name of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium (CID 155587187) is (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium.
What is the SMILES notation for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium?
The canonical SMILES for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium is CC[NH+](CC)CC.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-].
What is the InChIKey of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium?
The InChIKey is KYBGPKVLYCBGRF-LRDBBFHQSA-N. The full InChI is InChI=1S/C6H15N.C6H10O7/c1-4-7(5-2)6-3;7-1-2(8)3(9)4(10)5(11)6(12)13/h4-6H2,1-3H3;1-5,8-11H,(H,12,13)/t;2-,3+,4-,5-/m.0/s1.
What are the key properties of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium?
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium has a molecular weight of 295.33 g/mol, XLogP of -4.69, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium is sourced from PubChem (CID 155587187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).