ethyl 8-(bromomethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

• ChemBase ID: 85030
• Molecular Formular: C12H19BrO4
• Molecular Mass: 307.18086
• Monoisotopic Mass: 306.04667109
• SMILES: O1C2(CCC(C(=O)OCC)(CC2)CBr)OCC1
• Canonical SMILES: BrCC1(CCC2(CC1)OCCO2)C(=O)OCC
• InChI: InChI=1S/C12H19BrO4/c1-2-15-10(14)11(9-13)3-5-12(6-4-11)16-7-8-17-12/h2-9H2,1H3
• InChIKey: NIOZIGDAXFKNBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-(bromomethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
• IUPAC Traditional name: ethyl 8-(bromomethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
• Synonyms: ethyl 8-(bromomethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

Database IDs

• MDL Number: MFCD00220667
• PubChem SID: 162072146
• PubChem CID: 5163850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2891114
• LogD (pH = 7.4): 2.2891114
• Log P: 2.2891114
• Molar Refractivity: 66.5648 cm^3
• Polarizability: 26.399912 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true