4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone

C9H6O6 — CID 15561673

IUPAC4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
SMILESO=C1OC(=O)C2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C9H6O6/c10-6-2-1-3(7(11)14-6)5-4(2)8(12)15-9(5)13/h2-5H,1H2
InChIKeyFBRZXUWXLQSJKY-UHFFFAOYSA-N
MW210.14 g/mol
LogP-0.98
Rot. Bonds

About 4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone

4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone (PubChem CID 15561673) has the molecular formula C9H6O6 and a molecular weight of 210.14 g/mol. Its IUPAC name is 4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone.

Molecular Properties

Compound Name4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
PubChem CID15561673
Molecular FormulaC9H6O6
Molecular Weight210.14 g/mol
Exact Mass210.02
IUPAC Name4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
SMILESO=C1OC(=O)C2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C9H6O6/c10-6-2-1-3(7(11)14-6)5-4(2)8(12)15-9(5)13/h2-5H,1H2
InChIKeyFBRZXUWXLQSJKY-UHFFFAOYSA-N
XLogP-0.98
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.14
LogP ≤ 5-0.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone?
The IUPAC name of 4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone (CID 15561673) is 4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone.
What is the SMILES notation for 4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone?
The canonical SMILES for 4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone is O=C1OC(=O)C2CC1C1C(=O)OC(=O)C21.
What is the InChIKey of 4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone?
The InChIKey is FBRZXUWXLQSJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O6/c10-6-2-1-3(7(11)14-6)5-4(2)8(12)15-9(5)13/h2-5H,1H2.
What are the key properties of 4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone?
4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone has a molecular weight of 210.14 g/mol, XLogP of -0.98, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dioxatricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone is sourced from PubChem (CID 15561673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).