1',4'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]decane]-3',8'-dien-5'-one

• ChemBase ID: 261672
• Molecular Formular: C12H10Br2O3
• Molecular Mass: 362.014
• Monoisotopic Mass: 359.89966818
• SMILES: C12(C3(C4C(C1C=C3)C(=O)C(=C4)Br)Br)OCCO2
• Canonical SMILES: BrC1=CC2C(C1=O)C1C3(C2(Br)C=C1)OCCO3
• InChI: InChI=1S/C12H10Br2O3/c13-8-5-7-9(10(8)15)6-1-2-11(7,14)12(6)16-3-4-17-12/h1-2,5-7,9H,3-4H2
• InChIKey: CWLJXBQYHGTEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1',4'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.0^2,^6]decane]-3',8'-dien-5'-one
• IUPAC Traditional name: 1',4'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.0^2,^6]decane]-3',8'-dien-5'-one
• Synonyms: 1',4'-dibromospiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.0^{2,6}]decane]-3',8'-dien-5'-one

Database IDs

• MDL Number: MFCD00498143
• PubChem SID: 164317582
• PubChem CID: 3657290

CALCULATED PROPERTIES

• Acid pKa: 15.444846
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4268327
• LogD (pH = 7.4): 2.4268327
• Log P: 2.4268327
• Molar Refractivity: 70.5085 cm^3
• Polarizability: 26.750765 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 0.74

Product Information

• Purity: 95%