1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

C8H2F2O6 — CID 90695177

IUPAC1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESO=C1OC(=O)C2C1C1(F)C(=O)OC(=O)C21F
InChIInChI=1S/C8H2F2O6/c9-7-1-2(4(12)15-3(1)11)8(7,10)6(14)16-5(7)13/h1-2H
InChIKeyATEUSXBHCBTSNW-UHFFFAOYSA-N
MW232.09 g/mol
LogP-1.18
Rot. Bonds

About 1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone

1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (PubChem CID 90695177) has the molecular formula C8H2F2O6 and a molecular weight of 232.09 g/mol. Its IUPAC name is 1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.

Molecular Properties

Compound Name1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
PubChem CID90695177
Molecular FormulaC8H2F2O6
Molecular Weight232.09 g/mol
Exact Mass231.98
IUPAC Name1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
SMILESO=C1OC(=O)C2C1C1(F)C(=O)OC(=O)C21F
InChIInChI=1S/C8H2F2O6/c9-7-1-2(4(12)15-3(1)11)8(7,10)6(14)16-5(7)13/h1-2H
InChIKeyATEUSXBHCBTSNW-UHFFFAOYSA-N
XLogP-1.18
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.09
LogP ≤ 5-1.18
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 1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The IUPAC name of 1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone (CID 90695177) is 1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone.
What is the SMILES notation for 1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The canonical SMILES for 1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is O=C1OC(=O)C2C1C1(F)C(=O)OC(=O)C21F.
What is the InChIKey of 1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
The InChIKey is ATEUSXBHCBTSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F2O6/c9-7-1-2(4(12)15-3(1)11)8(7,10)6(14)16-5(7)13/h1-2H.
What are the key properties of 1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone?
1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone has a molecular weight of 232.09 g/mol, XLogP of -1.18, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-difluoro-4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone is sourced from PubChem (CID 90695177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).