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

C7H10O9 — CID 141216933

IUPAC2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid
SMILESO=C(O)C(O)C(=O)C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C7H10O9/c8-1(2(9)4(11)6(13)14)3(10)5(12)7(15)16/h1-2,4-5,8-9,11-12H,(H,13,14)(H,15,16)
InChIKeyXZAGIRCIOAMWAE-UHFFFAOYSA-N
MW238.15 g/mol
LogP-3.83
Rot. Bonds6

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

2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid (PubChem CID 141216933) has the molecular formula C7H10O9 and a molecular weight of 238.15 g/mol. Its IUPAC name is 2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid.

Molecular Properties

Compound Name2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid
PubChem CID141216933
Molecular FormulaC7H10O9
Molecular Weight238.15 g/mol
Exact Mass238.03
IUPAC Name2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid
SMILESO=C(O)C(O)C(=O)C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C7H10O9/c8-1(2(9)4(11)6(13)14)3(10)5(12)7(15)16/h1-2,4-5,8-9,11-12H,(H,13,14)(H,15,16)
InChIKeyXZAGIRCIOAMWAE-UHFFFAOYSA-N
XLogP-3.83
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.15
LogP ≤ 5-3.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450
azane;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 90473080
alumane;copper;2,3,4,5-tetrahydroxyhexanedioic acid
CID 175292865
(2R,3S,4S)-2,3,4-trihydroxy-5-oxohexanedioic acid
CID 13295408
(2R,3R,4R)-2,3,4-trihydroxy-5-oxohexanedioic acid
CID 16638226
2,4,5,6-tetrahydroxy-3-oxohexanoic acid
CID 95
sodium;hydride;hydron;2,3,4,5-tetrahydroxyhexanedioic acid
CID 175445177
sodium;hydride;2,3,4,5-tetrahydroxyhexanedioic acid;zirconium
CID 173362537
sodium;hydride;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;zirconium
CID 173362535
CID 23686989
CID 23686989
(2S,3R)-2,3-dihydroxy-4-methylpentanoic acid
CID 11137318

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid?
The IUPAC name of 2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid (CID 141216933) is 2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid.
What is the SMILES notation for 2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid?
The canonical SMILES for 2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid is O=C(O)C(O)C(=O)C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid?
The InChIKey is XZAGIRCIOAMWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O9/c8-1(2(9)4(11)6(13)14)3(10)5(12)7(15)16/h1-2,4-5,8-9,11-12H,(H,13,14)(H,15,16).
What are the key properties of 2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid?
2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid has a molecular weight of 238.15 g/mol, XLogP of -3.83, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetrahydroxy-5-oxoheptanedioic acid is sourced from PubChem (CID 141216933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).