2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid

C8H12O9 — CID 141429477

IUPAC2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)C1(O)C=CC(O)C(O)(O)C1(O)O
InChIInChI=1S/C8H12O9/c9-3-1-2-6(13,4(10)5(11)12)8(16,17)7(3,14)15/h1-4,9-10,13-17H,(H,11,12)
InChIKeyGAHZTKZRNXMBSY-UHFFFAOYSA-N
MW252.17 g/mol
LogP-4.54
Rot. Bonds2

About 2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid

2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid (PubChem CID 141429477) has the molecular formula C8H12O9 and a molecular weight of 252.17 g/mol. Its IUPAC name is 2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid
PubChem CID141429477
Molecular FormulaC8H12O9
Molecular Weight252.17 g/mol
Exact Mass252.05
IUPAC Name2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)C1(O)C=CC(O)C(O)(O)C1(O)O
InChIInChI=1S/C8H12O9/c9-3-1-2-6(13,4(10)5(11)12)8(16,17)7(3,14)15/h1-4,9-10,13-17H,(H,11,12)
InChIKeyGAHZTKZRNXMBSY-UHFFFAOYSA-N
XLogP-4.54
TPSA178.91 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.17
LogP ≤ 5-4.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic 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

2,3-Anhydro-quinic acid
CID 445905
2-Anhydro-3-Fluoro-Quinic Acid
CID 448993
(1r,4r,5r)-1,4,5-Trihydroxy-3-(2-Hydroxy)ethylcyclohex-2-Ene-1-Carboxylic Acid
CID 73441656
(1r,4r,5r)-1,4,5-Trihydroxy-3-Hydroxymethylcyclohex-2-Ene-1-Carboxylic Acid
CID 73441655
(1R,4R,5R)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylate
CID 72200231
3-Fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
CID 23644405
(1R,4R,5R)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
CID 91139506
Dehydroquinic acid
CID 129629493
(1S,4R,5S)-3-fluoro-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
CID 46936488
(1R,4S,5R)-1,3,4,5-tetrahydroxycyclohex-2-ene-1-carboxylic acid
CID 46829315
1,4,5-Trihydroxycyclohex-2-ene-1-carboxylic acid
CID 4475296
(1S,4S,5R,6R)-4,5,6-trihydroxycyclohex-2-ene-1-carboxylic acid
CID 50922855

Frequently Asked Questions

What is the IUPAC name of 2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid (CID 141429477) is 2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid is O=C(O)C(O)C1(O)C=CC(O)C(O)(O)C1(O)O.
What is the InChIKey of 2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid?
The InChIKey is GAHZTKZRNXMBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O9/c9-3-1-2-6(13,4(10)5(11)12)8(16,17)7(3,14)15/h1-4,9-10,13-17H,(H,11,12).
What are the key properties of 2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid?
2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid has a molecular weight of 252.17 g/mol, XLogP of -4.54, 2 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,5,5,6,6-hexahydroxycyclohex-2-en-1-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 141429477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).