1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid

C7H8O6 — CID 172744262

IUPAC1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESO=C1C=CC(O)C(O)(C(=O)O)C1O
InChIInChI=1S/C7H8O6/c8-3-1-2-4(9)7(13,5(3)10)6(11)12/h1-2,4-5,9-10,13H,(H,11,12)
InChIKeyJMVWMKVAPUMDKH-UHFFFAOYSA-N
MW188.13 g/mol
LogP-2.34
Rot. Bonds1

About 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid

1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid (PubChem CID 172744262) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
PubChem CID172744262
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
SMILESO=C1C=CC(O)C(O)(C(=O)O)C1O
InChIInChI=1S/C7H8O6/c8-3-1-2-4(9)7(13,5(3)10)6(11)12/h1-2,4-5,9-10,13H,(H,11,12)
InChIKeyJMVWMKVAPUMDKH-UHFFFAOYSA-N
XLogP-2.34
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-2.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid (CID 172744262) is 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid is O=C1C=CC(O)C(O)(C(=O)O)C1O.
What is the InChIKey of 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid?
The InChIKey is JMVWMKVAPUMDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c8-3-1-2-4(9)7(13,5(3)10)6(11)12/h1-2,4-5,9-10,13H,(H,11,12).
What are the key properties of 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid?
1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid has a molecular weight of 188.13 g/mol, XLogP of -2.34, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 172744262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).