3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone

C8H6BF2O8- — CID 159857892

IUPAC3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone
SMILESCC1(F)C(=O)O[B-]2(OC1=O)OC(=O)C(C)(F)C(=O)O2
InChIInChI=1S/C8H6BF2O8/c1-7(10)3(12)16-9(17-4(7)13)18-5(14)8(2,11)6(15)19-9/h1-2H3/q-1
InChIKeyWZOOAVKSFFADEE-UHFFFAOYSA-N
MW278.94 g/mol
LogP-0.92
Rot. Bonds

About 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone

3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone (PubChem CID 159857892) has the molecular formula C8H6BF2O8- and a molecular weight of 278.94 g/mol. Its IUPAC name is 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone.

Molecular Properties

Compound Name3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone
PubChem CID159857892
Molecular FormulaC8H6BF2O8-
Molecular Weight278.94 g/mol
Exact Mass279.01
IUPAC Name3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone
SMILESCC1(F)C(=O)O[B-]2(OC1=O)OC(=O)C(C)(F)C(=O)O2
InChIInChI=1S/C8H6BF2O8/c1-7(10)3(12)16-9(17-4(7)13)18-5(14)8(2,11)6(15)19-9/h1-2H3/q-1
InChIKeyWZOOAVKSFFADEE-UHFFFAOYSA-N
XLogP-0.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.94
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone?
The IUPAC name of 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone (CID 159857892) is 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone.
What is the SMILES notation for 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone?
The canonical SMILES for 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone is CC1(F)C(=O)O[B-]2(OC1=O)OC(=O)C(C)(F)C(=O)O2.
What is the InChIKey of 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone?
The InChIKey is WZOOAVKSFFADEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF2O8/c1-7(10)3(12)16-9(17-4(7)13)18-5(14)8(2,11)6(15)19-9/h1-2H3/q-1.
What are the key properties of 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone?
3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone has a molecular weight of 278.94 g/mol, XLogP of -0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone is sourced from PubChem (CID 159857892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).