disodium;6-hydroxycyclohexane-1,2,3,4,5-pentone

C6H2Na2O6+2 — CID 23628512

IUPACdisodium;6-hydroxycyclohexane-1,2,3,4,5-pentone
SMILESO=C1C(=O)C(=O)C(O)C(=O)C1=O.[Na+].[Na+]
InChIInChI=1S/C6H2O6.2Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h1,7H;;/q;2*+1
InChIKeyQZFSAJPWSRMEON-UHFFFAOYSA-N
MW216.06 g/mol
LogP-8.79
Rot. Bonds

About disodium;6-hydroxycyclohexane-1,2,3,4,5-pentone

disodium;6-hydroxycyclohexane-1,2,3,4,5-pentone (PubChem CID 23628512) has the molecular formula C6H2Na2O6+2 and a molecular weight of 216.06 g/mol. Its IUPAC name is disodium;6-hydroxycyclohexane-1,2,3,4,5-pentone.

Molecular Properties

Compound Namedisodium;6-hydroxycyclohexane-1,2,3,4,5-pentone
PubChem CID23628512
Molecular FormulaC6H2Na2O6+2
Molecular Weight216.06 g/mol
Exact Mass215.96
IUPAC Namedisodium;6-hydroxycyclohexane-1,2,3,4,5-pentone
SMILESO=C1C(=O)C(=O)C(O)C(=O)C1=O.[Na+].[Na+]
InChIInChI=1S/C6H2O6.2Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h1,7H;;/q;2*+1
InChIKeyQZFSAJPWSRMEON-UHFFFAOYSA-N
XLogP-8.79
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.06
LogP ≤ 5-8.79
H-Bond Donors ≤ 51
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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Related Compounds

Tetrahydroxy-1,2-benzoquinone
CID 5063510
3,6-Dihydroxycyclohexane-1,2,4,5-tetrone
CID 36689751
6-Hydroxycyclohexane-1,2,3,4,5-pentone
CID 9793958
5-Hydroxycyclohexane-1,2,3,4-tetrone
CID 53910229
3-Hydroxycyclohexane-1,2,4,5-tetrone
CID 169747770
cis-(5R,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrone
CID 92234100
trans-(5S,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrone
CID 92234102
trans-(5R,6R)-5,6-dihydroxycyclohexane-1,2,3,4-tetrone
CID 92840158
2,3,4,5,6-Pentaoxocyclohexan-1-olate
CID 102197482
Rhodizonic acid, barium salt
CID 126959842
4,6-Dihydroxycyclohexane-1,2,3,5-tetrone
CID 168312393
CID 170919775
CID 170919775

Frequently Asked Questions

What is the IUPAC name of disodium;6-hydroxycyclohexane-1,2,3,4,5-pentone?
The IUPAC name of disodium;6-hydroxycyclohexane-1,2,3,4,5-pentone (CID 23628512) is disodium;6-hydroxycyclohexane-1,2,3,4,5-pentone.
What is the SMILES notation for disodium;6-hydroxycyclohexane-1,2,3,4,5-pentone?
The canonical SMILES for disodium;6-hydroxycyclohexane-1,2,3,4,5-pentone is O=C1C(=O)C(=O)C(O)C(=O)C1=O.[Na+].[Na+].
What is the InChIKey of disodium;6-hydroxycyclohexane-1,2,3,4,5-pentone?
The InChIKey is QZFSAJPWSRMEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2O6.2Na/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h1,7H;;/q;2*+1.
What are the key properties of disodium;6-hydroxycyclohexane-1,2,3,4,5-pentone?
disodium;6-hydroxycyclohexane-1,2,3,4,5-pentone has a molecular weight of 216.06 g/mol, XLogP of -8.79, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-hydroxycyclohexane-1,2,3,4,5-pentone is sourced from PubChem (CID 23628512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).