(3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid

C9H16O9 — CID 87684967

IUPAC(3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid
SMILESO=C(O)C(=O)[C@H](O)[C@@H](O)C[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C9H16O9/c10-2-5(13)6(14)3(11)1-4(12)7(15)8(16)9(17)18/h3-7,10-15H,1-2H2,(H,17,18)/t3-,4+,5+,6+,7-/m1/s1
InChIKeySFKSTNQVIVYAHM-PFCGLBSHSA-N
MW268.22 g/mol
LogP-4.17
Rot. Bonds8

About (3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid

(3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid (PubChem CID 87684967) has the molecular formula C9H16O9 and a molecular weight of 268.22 g/mol. Its IUPAC name is (3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid.

Molecular Properties

Compound Name(3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid
PubChem CID87684967
Molecular FormulaC9H16O9
Molecular Weight268.22 g/mol
Exact Mass268.08
IUPAC Name(3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid
SMILESO=C(O)C(=O)[C@H](O)[C@@H](O)C[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C9H16O9/c10-2-5(13)6(14)3(11)1-4(12)7(15)8(16)9(17)18/h3-7,10-15H,1-2H2,(H,17,18)/t3-,4+,5+,6+,7-/m1/s1
InChIKeySFKSTNQVIVYAHM-PFCGLBSHSA-N
XLogP-4.17
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.22
LogP ≤ 5-4.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 50
(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 10198044
(3R)-3,4,5-trihydroxy-2-oxopentanoic acid
CID 123252799
CID 131879322
CID 131879322
(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid
CID 87774501
(4R)-4,5,6-trihydroxy-2,3-dioxohexanoic acid
CID 56991692
3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal
CID 160852759
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
(2S,4S)-pentane-1,2,3,4,5-pentol
CID 139064085
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
(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 (3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid?
The IUPAC name of (3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid (CID 87684967) is (3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid.
What is the SMILES notation for (3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid?
The canonical SMILES for (3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid is O=C(O)C(=O)[C@H](O)[C@@H](O)C[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid?
The InChIKey is SFKSTNQVIVYAHM-PFCGLBSHSA-N. The full InChI is InChI=1S/C9H16O9/c10-2-5(13)6(14)3(11)1-4(12)7(15)8(16)9(17)18/h3-7,10-15H,1-2H2,(H,17,18)/t3-,4+,5+,6+,7-/m1/s1.
What are the key properties of (3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid?
(3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid has a molecular weight of 268.22 g/mol, XLogP of -4.17, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R,7S,8S)-3,4,6,7,8,9-hexahydroxy-2-oxononanoic acid is sourced from PubChem (CID 87684967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).