4,5,6,7,8-pentahydroxyoctanoic acid

C8H16O7 — CID 87558664

IUPAC4,5,6,7,8-pentahydroxyoctanoic acid
SMILESO=C(O)CCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H16O7/c9-3-5(11)8(15)7(14)4(10)1-2-6(12)13/h4-5,7-11,14-15H,1-3H2,(H,12,13)
InChIKeyALJTWCJUAGTVCJ-UHFFFAOYSA-N
MW224.21 g/mol
LogP-2.71
Rot. Bonds7

About 4,5,6,7,8-pentahydroxyoctanoic acid

4,5,6,7,8-pentahydroxyoctanoic acid (PubChem CID 87558664) has the molecular formula C8H16O7 and a molecular weight of 224.21 g/mol. Its IUPAC name is 4,5,6,7,8-pentahydroxyoctanoic acid.

Molecular Properties

Compound Name4,5,6,7,8-pentahydroxyoctanoic acid
PubChem CID87558664
Molecular FormulaC8H16O7
Molecular Weight224.21 g/mol
Exact Mass224.09
IUPAC Name4,5,6,7,8-pentahydroxyoctanoic acid
SMILESO=C(O)CCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C8H16O7/c9-3-5(11)8(15)7(14)4(10)1-2-6(12)13/h4-5,7-11,14-15H,1-3H2,(H,12,13)
InChIKeyALJTWCJUAGTVCJ-UHFFFAOYSA-N
XLogP-2.71
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.21
LogP ≤ 5-2.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

butanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 122613100
2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid
CID 21120733
butanoic acid;(2R,4S)-pentane-1,2,3,4,5-pentol
CID 87746367
(8S,9R,10R,11R)-2-amino-8,9,10,11,12-pentahydroxy-5-oxododecanoic acid
CID 158149591
bis((2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol);tris(16-methylheptadecanoic acid)
CID 122129470
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
heptane-1,2,3,4,5,7-hexol
CID 88922638
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;tetradecanoic acid
CID 122611223
(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
2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal
CID 174545253

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,8-pentahydroxyoctanoic acid?
The IUPAC name of 4,5,6,7,8-pentahydroxyoctanoic acid (CID 87558664) is 4,5,6,7,8-pentahydroxyoctanoic acid.
What is the SMILES notation for 4,5,6,7,8-pentahydroxyoctanoic acid?
The canonical SMILES for 4,5,6,7,8-pentahydroxyoctanoic acid is O=C(O)CCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 4,5,6,7,8-pentahydroxyoctanoic acid?
The InChIKey is ALJTWCJUAGTVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O7/c9-3-5(11)8(15)7(14)4(10)1-2-6(12)13/h4-5,7-11,14-15H,1-3H2,(H,12,13).
What are the key properties of 4,5,6,7,8-pentahydroxyoctanoic acid?
4,5,6,7,8-pentahydroxyoctanoic acid has a molecular weight of 224.21 g/mol, XLogP of -2.71, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7,8-pentahydroxyoctanoic acid is sourced from PubChem (CID 87558664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).