4',7'-dibromodispiro[1,3-dioxolane-2,3'-tricyclo[5.2.1.02,6]decane-10',2''-[1,3]dioxolane]-4',8'-diene

• ChemBase ID: 261671
• Molecular Formular: C14H14Br2O4
• Molecular Mass: 406.06656
• Monoisotopic Mass: 403.92588293
• SMILES: C12(C3(C4C(C5(C(=C4)Br)OCCO5)C1C=C3)Br)OCCO2
• Canonical SMILES: BrC1=CC2C(C31OCCO3)C1C3(C2(Br)C=C1)OCCO3
• InChI: InChI=1S/C14H14Br2O4/c15-10-7-9-11(13(10)17-3-4-18-13)8-1-2-12(9,16)14(8)19-5-6-20-14/h1-2,7-9,11H,3-6H2
• InChIKey: OACWTABPPHVWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4',7'-dibromodispiro[1,3-dioxolane-2,3'-tricyclo[5.2.1.0^2,^6]decane-10',2''-[1,3]dioxolane]-4',8'-diene
• IUPAC Traditional name: 4',7'-dibromodispiro[1,3-dioxolane-2,3'-tricyclo[5.2.1.0^2,^6]decane-10',2''-[1,3]dioxolane]-4',8'-diene
• Synonyms: 4',7'-dibromodispiro[1,3-dioxolane-2,3'-tricyclo[5.2.1.0^{2,6}]decane-10',2''-[1,3]dioxolane]-4',8'-diene

Database IDs

• MDL Number: MFCD00180997
• PubChem SID: 164317581
• PubChem CID: 371792

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4959848
• LogD (pH = 7.4): 2.4959848
• Log P: 2.4959848
• Molar Refractivity: 80.2838 cm^3
• Polarizability: 31.017487 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.428

Product Information

• Purity: 95%