(4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid

C7H12O6 — CID 131853402

IUPAC(4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid
SMILESO=C(O)C(=O)C[C@H](O)C[C@@H](O)CO
InChIInChI=1S/C7H12O6/c8-3-5(10)1-4(9)2-6(11)7(12)13/h4-5,8-10H,1-3H2,(H,12,13)/t4-,5-/m1/s1
InChIKeyRXVVVFFDWBUGQB-RFZPGFLSSA-N
MW192.17 g/mol
LogP-1.87
Rot. Bonds6

About (4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid

(4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid (PubChem CID 131853402) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is (4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid.

Molecular Properties

Compound Name(4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid
PubChem CID131853402
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name(4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid
SMILESO=C(O)C(=O)C[C@H](O)C[C@@H](O)CO
InChIInChI=1S/C7H12O6/c8-3-5(10)1-4(9)2-6(11)7(12)13/h4-5,8-10H,1-3H2,(H,12,13)/t4-,5-/m1/s1
InChIKeyRXVVVFFDWBUGQB-RFZPGFLSSA-N
XLogP-1.87
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-1.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid 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

3,5,6-trihydroxyhexanoate
CID 22623307
(3R,4R,5S,6R,8S)-3-deuterio-4,5,6,8,9-pentahydroxy-2-oxononanoic acid
CID 140898583
2-oxopentanedioic acid;propane-1,2,3-triol
CID 172704231
(3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide
CID 89227447
bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
CID 175927088
dipotassium;2-hydroxy-2-oxoacetate;propane-1,2,3-triol;acetate
CID 174642069
(6S)-6,7-dihydroxyheptane-3,4-dione
CID 58618706
(4S)-2-amino-4,5-dihydroxypentanoic acid
CID 58205958
4,5-dihydroxy-2-(2-oxopropyl)pentanoic acid
CID 174575032
phosphoric acid;2,4,5-trihydroxypentanoic acid
CID 175386641
(4R,5R)-5,6-dihydroxy-2-oxo-4-phosphonooxyhexanoic acid
CID 154430879
2-oxo-4-sulfanylpentanoic acid
CID 88696921

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid?
The IUPAC name of (4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid (CID 131853402) is (4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid.
What is the SMILES notation for (4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid?
The canonical SMILES for (4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid is O=C(O)C(=O)C[C@H](O)C[C@@H](O)CO.
What is the InChIKey of (4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid?
The InChIKey is RXVVVFFDWBUGQB-RFZPGFLSSA-N. The full InChI is InChI=1S/C7H12O6/c8-3-5(10)1-4(9)2-6(11)7(12)13/h4-5,8-10H,1-3H2,(H,12,13)/t4-,5-/m1/s1.
What are the key properties of (4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid?
(4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid has a molecular weight of 192.17 g/mol, XLogP of -1.87, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid is sourced from PubChem (CID 131853402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).