2-(chloromethyl)-1,4,6-trioxaspiro[4.4]nonane

• ChemBase ID: 122311
• Molecular Formular: C7H11ClO3
• Molecular Mass: 178.61344
• Monoisotopic Mass: 178.03967189
• SMILES: C12(OC(CO1)CCl)OCCC2
• Canonical SMILES: ClCC1COC2(O1)CCCO2
• InChI: InChI=1S/C7H11ClO3/c8-4-6-5-10-7(11-6)2-1-3-9-7/h6H,1-5H2
• InChIKey: LOLKVYWEDNQMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1,4,6-trioxaspiro[4.4]nonane
• IUPAC Traditional name: 2-(chloromethyl)-1,4,6-trioxaspiro[4.4]nonane
• Synonyms: 2-(chloromethyl)-1,4,6-trioxaspiro[4.4]nonane

Database IDs

• PubChem SID: 162216664
• PubChem CID: 12910741

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6049933
• LogD (pH = 7.4): 1.6049933
• Log P: 1.6049933
• Molar Refractivity: 40.1769 cm^3
• Polarizability: 16.202496 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-4047

Isomers