7-(bromomethyl)-1,7-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-[1,3]dioxolane]

• ChemBase ID: 82026
• Molecular Formular: C12H19BrO2
• Molecular Mass: 275.18206
• Monoisotopic Mass: 274.05684185
• SMILES: O1C2(C3(C(CBr)(C)C(C2)CC3)C)OCC1
• Canonical SMILES: BrCC1(C)C2CCC1(C)C1(C2)OCCO1
• InChI: InChI=1S/C12H19BrO2/c1-10(8-13)9-3-4-11(10,2)12(7-9)14-5-6-15-12/h9H,3-8H2,1-2H3
• InChIKey: ZFQSVMJONXGVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(bromomethyl)-1,7-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-[1,3]dioxolane]
• IUPAC Traditional name: 7-(bromomethyl)-1,7-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-[1,3]dioxolane]
• Synonyms: 7-Bromomethyl-1,7-dimethyl-2-spiro(ethylenedioxy-2-yl)bicyclo[2.2.1]heptane

Database IDs

• MDL Number: MFCD00830479
• PubChem SID: 162069145
• PubChem CID: 2778023

CALCULATED PROPERTIES

• Log P: 2.9451165
• Molar Refractivity: 62.2346 cm^3
• Polarizability: 24.767704 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9451165
• LogD (pH = 7.4): 2.9451165