sodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane

C9H18BNaO4 — CID 87486221

IUPACsodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane
SMILESCC1(C)O[B-]2(COCCO2)OC1(C)C.[Na+]
InChIInChI=1S/C9H18BO4.Na/c1-8(2)9(3,4)14-10(13-8)7-11-5-6-12-10;/h5-7H2,1-4H3;/q-1;+1
InChIKeyWBAKACQJACEKBB-UHFFFAOYSA-N
MW224.04 g/mol
LogP-1.88
Rot. Bonds

About sodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane

sodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane (PubChem CID 87486221) has the molecular formula C9H18BNaO4 and a molecular weight of 224.04 g/mol. Its IUPAC name is sodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane.

Molecular Properties

Compound Namesodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane
PubChem CID87486221
Molecular FormulaC9H18BNaO4
Molecular Weight224.04 g/mol
Exact Mass224.12
IUPAC Namesodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane
SMILESCC1(C)O[B-]2(COCCO2)OC1(C)C.[Na+]
InChIInChI=1S/C9H18BO4.Na/c1-8(2)9(3,4)14-10(13-8)7-11-5-6-12-10;/h5-7H2,1-4H3;/q-1;+1
InChIKeyWBAKACQJACEKBB-UHFFFAOYSA-N
XLogP-1.88
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.04
LogP ≤ 5-1.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane?
The IUPAC name of sodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane (CID 87486221) is sodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane.
What is the SMILES notation for sodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane?
The canonical SMILES for sodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane is CC1(C)O[B-]2(COCCO2)OC1(C)C.[Na+].
What is the InChIKey of sodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane?
The InChIKey is WBAKACQJACEKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BO4.Na/c1-8(2)9(3,4)14-10(13-8)7-11-5-6-12-10;/h5-7H2,1-4H3;/q-1;+1.
What are the key properties of sodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane?
sodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane has a molecular weight of 224.04 g/mol, XLogP of -1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2,3,3-tetramethyl-1,4,7,10-tetraoxa-5-boranuidaspiro[4.5]decane is sourced from PubChem (CID 87486221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).