2,4,5,6-tetrahydroxy-3-oxohexanoic acid

C6H10O7 — CID 95

IUPAC2,4,5,6-tetrahydroxy-3-oxohexanoic acid
SMILESO=C(O)C(O)C(=O)C(O)C(O)CO
InChIInChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)
InChIKeyWTAHRPBPWHCMHW-UHFFFAOYSA-N
MW194.14 g/mol
LogP-3.28
Rot. Bonds5

About 2,4,5,6-tetrahydroxy-3-oxohexanoic acid

2,4,5,6-tetrahydroxy-3-oxohexanoic acid (PubChem CID 95) has the molecular formula C6H10O7 and a molecular weight of 194.14 g/mol. Its IUPAC name is 2,4,5,6-tetrahydroxy-3-oxohexanoic acid.

Molecular Properties

Compound Name2,4,5,6-tetrahydroxy-3-oxohexanoic acid
PubChem CID95
Molecular FormulaC6H10O7
Molecular Weight194.14 g/mol
Exact Mass194.04
IUPAC Name2,4,5,6-tetrahydroxy-3-oxohexanoic acid
SMILESO=C(O)C(O)C(=O)C(O)C(O)CO
InChIInChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13)
InChIKeyWTAHRPBPWHCMHW-UHFFFAOYSA-N
XLogP-3.28
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 5-3.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2,3,4-trihydroxybutanoic acid;hydrochloride
CID 162317109
(2R,3S)-2,3,4-trihydroxybutanoate
CID 162224671
(2S,3S,5R)-1,2,3,5,6-pentahydroxyheptan-4-one
CID 54092437
(2S,4R,5S)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
CID 54303435
(4R,5R)-1-fluoro-1,2,4,5,6-pentahydroxyhexan-3-one
CID 54303436
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid
CID 141216933
(3R)-3,4,5-trihydroxy-2-oxopentanoic acid
CID 123252799
(2R,3R)-1,2,3,5,7-pentahydroxyheptan-4-one
CID 56630304
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
(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

Frequently Asked Questions

What is the IUPAC name of 2,4,5,6-tetrahydroxy-3-oxohexanoic acid?
The IUPAC name of 2,4,5,6-tetrahydroxy-3-oxohexanoic acid (CID 95) is 2,4,5,6-tetrahydroxy-3-oxohexanoic acid.
What is the SMILES notation for 2,4,5,6-tetrahydroxy-3-oxohexanoic acid?
The canonical SMILES for 2,4,5,6-tetrahydroxy-3-oxohexanoic acid is O=C(O)C(O)C(=O)C(O)C(O)CO.
What is the InChIKey of 2,4,5,6-tetrahydroxy-3-oxohexanoic acid?
The InChIKey is WTAHRPBPWHCMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-3,5,7-9,11H,1H2,(H,12,13).
What are the key properties of 2,4,5,6-tetrahydroxy-3-oxohexanoic acid?
2,4,5,6-tetrahydroxy-3-oxohexanoic acid has a molecular weight of 194.14 g/mol, XLogP of -3.28, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5,6-tetrahydroxy-3-oxohexanoic acid is sourced from PubChem (CID 95), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).