2,3,4,5,6-pentaoxocyclohexan-1-olate

C6HO6- — CID 102197482

IUPAC2,3,4,5,6-pentaoxocyclohexan-1-olate
SMILESO=C1C(=O)C(=O)C([O-])C(=O)C1=O
InChIInChI=1S/C6HO6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1H/q-1
InChIKeySZGURPMMBSGCMD-UHFFFAOYSA-N
MW169.07 g/mol
LogP-3.43
Rot. Bonds

About 2,3,4,5,6-pentaoxocyclohexan-1-olate

2,3,4,5,6-pentaoxocyclohexan-1-olate (PubChem CID 102197482) has the molecular formula C6HO6- and a molecular weight of 169.07 g/mol. Its IUPAC name is 2,3,4,5,6-pentaoxocyclohexan-1-olate.

Molecular Properties

Compound Name2,3,4,5,6-pentaoxocyclohexan-1-olate
PubChem CID102197482
Molecular FormulaC6HO6-
Molecular Weight169.07 g/mol
Exact Mass168.98
IUPAC Name2,3,4,5,6-pentaoxocyclohexan-1-olate
SMILESO=C1C(=O)C(=O)C([O-])C(=O)C1=O
InChIInChI=1S/C6HO6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1H/q-1
InChIKeySZGURPMMBSGCMD-UHFFFAOYSA-N
XLogP-3.43
TPSA108.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.07
LogP ≤ 5-3.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentaoxocyclohexan-1-olate?
The IUPAC name of 2,3,4,5,6-pentaoxocyclohexan-1-olate (CID 102197482) is 2,3,4,5,6-pentaoxocyclohexan-1-olate.
What is the SMILES notation for 2,3,4,5,6-pentaoxocyclohexan-1-olate?
The canonical SMILES for 2,3,4,5,6-pentaoxocyclohexan-1-olate is O=C1C(=O)C(=O)C([O-])C(=O)C1=O.
What is the InChIKey of 2,3,4,5,6-pentaoxocyclohexan-1-olate?
The InChIKey is SZGURPMMBSGCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HO6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1H/q-1.
What are the key properties of 2,3,4,5,6-pentaoxocyclohexan-1-olate?
2,3,4,5,6-pentaoxocyclohexan-1-olate has a molecular weight of 169.07 g/mol, XLogP of -3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentaoxocyclohexan-1-olate is sourced from PubChem (CID 102197482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).