3,4,5,6-tetraoxocyclohexane-1,2-diolate

C6H2O6-2 — CID 5063509

IUPAC3,4,5,6-tetraoxocyclohexane-1,2-diolate
SMILESO=C1C(=O)C(=O)C([O-])C([O-])C1=O
InChIInChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-2H/q-2
InChIKeyCXOKULJILIPKNC-UHFFFAOYSA-N
MW170.08 g/mol
LogP-4.27
Rot. Bonds

About 3,4,5,6-tetraoxocyclohexane-1,2-diolate

3,4,5,6-tetraoxocyclohexane-1,2-diolate (PubChem CID 5063509) has the molecular formula C6H2O6-2 and a molecular weight of 170.08 g/mol. Its IUPAC name is 3,4,5,6-tetraoxocyclohexane-1,2-diolate.

Molecular Properties

Compound Name3,4,5,6-tetraoxocyclohexane-1,2-diolate
PubChem CID5063509
Molecular FormulaC6H2O6-2
Molecular Weight170.08 g/mol
Exact Mass169.99
IUPAC Name3,4,5,6-tetraoxocyclohexane-1,2-diolate
SMILESO=C1C(=O)C(=O)C([O-])C([O-])C1=O
InChIInChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-2H/q-2
InChIKeyCXOKULJILIPKNC-UHFFFAOYSA-N
XLogP-4.27
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.08
LogP ≤ 5-4.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetraoxocyclohexane-1,2-diolate?
The IUPAC name of 3,4,5,6-tetraoxocyclohexane-1,2-diolate (CID 5063509) is 3,4,5,6-tetraoxocyclohexane-1,2-diolate.
What is the SMILES notation for 3,4,5,6-tetraoxocyclohexane-1,2-diolate?
The canonical SMILES for 3,4,5,6-tetraoxocyclohexane-1,2-diolate is O=C1C(=O)C(=O)C([O-])C([O-])C1=O.
What is the InChIKey of 3,4,5,6-tetraoxocyclohexane-1,2-diolate?
The InChIKey is CXOKULJILIPKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-2H/q-2.
What are the key properties of 3,4,5,6-tetraoxocyclohexane-1,2-diolate?
3,4,5,6-tetraoxocyclohexane-1,2-diolate has a molecular weight of 170.08 g/mol, XLogP of -4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetraoxocyclohexane-1,2-diolate is sourced from PubChem (CID 5063509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).