(2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid

C6H10O6 — CID 122234456

IUPAC(2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid
SMILESO=C(CO)C[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C6H10O6/c7-2-3(8)1-4(9)5(10)6(11)12/h4-5,7,9-10H,1-2H2,(H,11,12)/t4-,5-/m0/s1
InChIKeyHYLXERCBYWMYGC-WHFBIAKZSA-N
MW178.14 g/mol
LogP-2.26
Rot. Bonds5

About (2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid

(2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid (PubChem CID 122234456) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is (2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid
PubChem CID122234456
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Name(2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid
SMILESO=C(CO)C[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C6H10O6/c7-2-3(8)1-4(9)5(10)6(11)12/h4-5,7,9-10H,1-2H2,(H,11,12)/t4-,5-/m0/s1
InChIKeyHYLXERCBYWMYGC-WHFBIAKZSA-N
XLogP-2.26
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-2,3,4-trihydroxybutanoic acid;hydrochloride
CID 162317109
dipotassium;2,3-dihydroxybutanedioic acid;hydride;2-hydroxyacetic acid
CID 173161496
(2S,3S)-2,3-dihydroxybutanedioic acid;ethane-1,2-diamine
CID 57365622
bis((2S,3S)-2,3-dihydroxybutanedioic acid);ethane-1,2-diamine
CID 133126863
2,3,5-trihydroxyhexanedioic acid
CID 1737
3-amino-2,4-dihydroxybutanoic acid
CID 14888070
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
2,3,4-trihydroxyhexanedioic acid
CID 19899983
(2S,3S,4R)-2,3,4,6-tetrahydroxyhexanoic acid
CID 91281326
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid?
The IUPAC name of (2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid (CID 122234456) is (2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid.
What is the SMILES notation for (2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid?
The canonical SMILES for (2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid is O=C(CO)C[C@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid?
The InChIKey is HYLXERCBYWMYGC-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H10O6/c7-2-3(8)1-4(9)5(10)6(11)12/h4-5,7,9-10H,1-2H2,(H,11,12)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid?
(2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid has a molecular weight of 178.14 g/mol, XLogP of -2.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3,6-trihydroxy-5-oxohexanoic acid is sourced from PubChem (CID 122234456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).