3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone

C8H8NO6+ — CID 91515932

IUPAC3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone
SMILESO=C1C[N+]2(CC(=O)O1)CC(=O)OC(=O)C2
InChIInChI=1S/C8H8NO6/c10-5-1-9(2-6(11)14-5)3-7(12)15-8(13)4-9/h1-4H2/q+1
InChIKeyWKXSRZIZNNXHIC-UHFFFAOYSA-N
MW214.15 g/mol
LogP-2.03
Rot. Bonds

About 3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone

3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone (PubChem CID 91515932) has the molecular formula C8H8NO6+ and a molecular weight of 214.15 g/mol. Its IUPAC name is 3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone.

Molecular Properties

Compound Name3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone
PubChem CID91515932
Molecular FormulaC8H8NO6+
Molecular Weight214.15 g/mol
Exact Mass214.03
IUPAC Name3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone
SMILESO=C1C[N+]2(CC(=O)O1)CC(=O)OC(=O)C2
InChIInChI=1S/C8H8NO6/c10-5-1-9(2-6(11)14-5)3-7(12)15-8(13)4-9/h1-4H2/q+1
InChIKeyWKXSRZIZNNXHIC-UHFFFAOYSA-N
XLogP-2.03
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 5-2.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone?
The IUPAC name of 3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone (CID 91515932) is 3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone.
What is the SMILES notation for 3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone?
The canonical SMILES for 3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone is O=C1C[N+]2(CC(=O)O1)CC(=O)OC(=O)C2.
What is the InChIKey of 3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone?
The InChIKey is WKXSRZIZNNXHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NO6/c10-5-1-9(2-6(11)14-5)3-7(12)15-8(13)4-9/h1-4H2/q+1.
What are the key properties of 3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone?
3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone has a molecular weight of 214.15 g/mol, XLogP of -2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dioxa-6-azoniaspiro[5.5]undecane-2,4,8,10-tetrone is sourced from PubChem (CID 91515932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).