4,5,6,7,8-pentahydroxy-2-oxooctanoate

C8H13O8- — CID 22706768

IUPAC4,5,6,7,8-pentahydroxy-2-oxooctanoate
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)/p-1
InChIKeyKYQCXUMVJGMDNG-UHFFFAOYSA-M
MW237.18 g/mol
LogP-4.87
Rot. Bonds7

About 4,5,6,7,8-pentahydroxy-2-oxooctanoate

4,5,6,7,8-pentahydroxy-2-oxooctanoate (PubChem CID 22706768) has the molecular formula C8H13O8- and a molecular weight of 237.18 g/mol. Its IUPAC name is 4,5,6,7,8-pentahydroxy-2-oxooctanoate.

Molecular Properties

Compound Name4,5,6,7,8-pentahydroxy-2-oxooctanoate
PubChem CID22706768
Molecular FormulaC8H13O8-
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name4,5,6,7,8-pentahydroxy-2-oxooctanoate
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)/p-1
InChIKeyKYQCXUMVJGMDNG-UHFFFAOYSA-M
XLogP-4.87
TPSA158.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 5-4.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,5,6,7,8-pentahydroxy-2-oxooctanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanoate
CID 52940108
sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928
potassium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 16760467
copper;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;diacetate
CID 159153251
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
potassium (2S,3S,4R)-2,3,4,5-tetrahydroxypentanoate
CID 23666384
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
aluminum (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 21124159
iron(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 656646
CID 171700327
CID 171700327

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,8-pentahydroxy-2-oxooctanoate?
The IUPAC name of 4,5,6,7,8-pentahydroxy-2-oxooctanoate (CID 22706768) is 4,5,6,7,8-pentahydroxy-2-oxooctanoate.
What is the SMILES notation for 4,5,6,7,8-pentahydroxy-2-oxooctanoate?
The canonical SMILES for 4,5,6,7,8-pentahydroxy-2-oxooctanoate 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-oxooctanoate?
The InChIKey is KYQCXUMVJGMDNG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4,5,6,7,8-pentahydroxy-2-oxooctanoate?
4,5,6,7,8-pentahydroxy-2-oxooctanoate has a molecular weight of 237.18 g/mol, XLogP of -4.87, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8-pentahydroxy-2-oxooctanoate is sourced from PubChem (CID 22706768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).