6-bromo-1,4,8-trioxaspiro[4.5]decane

• ChemBase ID: 241054
• Molecular Formular: C7H11BrO3
• Molecular Mass: 223.06444
• Monoisotopic Mass: 221.98915621
• SMILES: C12(C(Br)COCC2)OCCO1
• Canonical SMILES: BrC1COCCC21OCCO2
• InChI: InChI=1S/C7H11BrO3/c8-6-5-9-2-1-7(6)10-3-4-11-7/h6H,1-5H2
• InChIKey: YVCXYXUDSUQYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,4,8-trioxaspiro[4.5]decane
• IUPAC Traditional name: 6-bromo-1,4,8-trioxaspiro[4.5]decane
• Synonyms: 6-bromo-1,4,8-trioxaspiro[4.5]decane

Database IDs

• MDL Number: MFCD22421804
• PubChem SID: 164296964
• PubChem CID: 71756698

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4277889
• LogD (pH = 7.4): 1.4277889
• Log P: 1.4277889
• Molar Refractivity: 42.4555 cm^3
• Polarizability: 17.228264 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.167

Product Information

• Purity: 95%