4,5,6,7,8-pentahydroxy-2-oxooctanoic acid

C8H14O8 — CID 817

IUPAC4,5,6,7,8-pentahydroxy-2-oxooctanoic acid
SMILESO=C(O)C(=O)CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)
InChIKeyKYQCXUMVJGMDNG-UHFFFAOYSA-N
MW238.19 g/mol
LogP-3.53
Rot. Bonds7

About 4,5,6,7,8-pentahydroxy-2-oxooctanoic acid

4,5,6,7,8-pentahydroxy-2-oxooctanoic acid (PubChem CID 817) has the molecular formula C8H14O8 and a molecular weight of 238.19 g/mol. Its IUPAC name is 4,5,6,7,8-pentahydroxy-2-oxooctanoic acid.

Molecular Properties

Compound Name4,5,6,7,8-pentahydroxy-2-oxooctanoic acid
PubChem CID817
Molecular FormulaC8H14O8
Molecular Weight238.19 g/mol
Exact Mass238.07
IUPAC Name4,5,6,7,8-pentahydroxy-2-oxooctanoic acid
SMILESO=C(O)C(=O)CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)
InChIKeyKYQCXUMVJGMDNG-UHFFFAOYSA-N
XLogP-3.53
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.19
LogP ≤ 5-3.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,8-pentahydroxy-2-oxooctanoic acid?
The IUPAC name of 4,5,6,7,8-pentahydroxy-2-oxooctanoic acid (CID 817) is 4,5,6,7,8-pentahydroxy-2-oxooctanoic acid.
What is the SMILES notation for 4,5,6,7,8-pentahydroxy-2-oxooctanoic acid?
The canonical SMILES for 4,5,6,7,8-pentahydroxy-2-oxooctanoic acid is O=C(O)C(=O)CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 4,5,6,7,8-pentahydroxy-2-oxooctanoic acid?
The InChIKey is KYQCXUMVJGMDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16).
What are the key properties of 4,5,6,7,8-pentahydroxy-2-oxooctanoic acid?
4,5,6,7,8-pentahydroxy-2-oxooctanoic acid has a molecular weight of 238.19 g/mol, XLogP of -3.53, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8-pentahydroxy-2-oxooctanoic acid is sourced from PubChem (CID 817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).