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

C8H6BF2LiO8 — CID 159857891

IUPAClithium 3,9-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.[Li+]
InChIInChI=1S/C8H6BF2O8.Li/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;+1
InChIKeyNQTMMHSKOOONSO-UHFFFAOYSA-N
MW285.88 g/mol
LogP-3.92
Rot. Bonds

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

lithium 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone (PubChem CID 159857891) has the molecular formula C8H6BF2LiO8 and a molecular weight of 285.88 g/mol. Its IUPAC name is lithium 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone.

Molecular Properties

Compound Namelithium 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone
PubChem CID159857891
Molecular FormulaC8H6BF2LiO8
Molecular Weight285.88 g/mol
Exact Mass286.03
IUPAC Namelithium 3,9-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.[Li+]
InChIInChI=1S/C8H6BF2O8.Li/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;+1
InChIKeyNQTMMHSKOOONSO-UHFFFAOYSA-N
XLogP-3.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.88
LogP ≤ 5-3.92
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'}

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Frequently Asked Questions

What is the IUPAC name of lithium 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 lithium 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone (CID 159857891) is lithium 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 lithium 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 lithium 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.[Li+].
What is the InChIKey of lithium 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone?
The InChIKey is NQTMMHSKOOONSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF2O8.Li/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;+1.
What are the key properties of lithium 3,9-difluoro-3,9-dimethyl-1,5,7,11-tetraoxa-6-boranuidaspiro[5.5]undecane-2,4,8,10-tetrone?
lithium 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 285.88 g/mol, XLogP of -3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 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 159857891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).