(5R)-6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one

• ChemBase ID: 191058
• Molecular Formular: C7H5Cl3O3
• Molecular Mass: 243.4718
• Monoisotopic Mass: 241.93042706
• SMILES: C12(C(=C(C(=O)C1Cl)Cl)Cl)OCCO2
• Canonical SMILES: O=C1C(=C(C2(C1Cl)OCCO2)Cl)Cl
• InChI: InChI=1S/C7H5Cl3O3/c8-3-4(11)6(10)7(5(3)9)12-1-2-13-7/h6H,1-2H2
• InChIKey: GZCBOFSKFCOGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one
• IUPAC Traditional name: (5R)-6,8,9-trichloro-1,4-dioxaspiro[4.4]non-8-en-7-one

Database IDs

• PubChem SID: 164246968
• PubChem CID: 3811224

CALCULATED PROPERTIES

• Acid pKa: 11.649503
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.156738
• LogD (pH = 7.4): 2.156714
• Log P: 2.1567383
• Molar Refractivity: 48.9986 cm^3
• Polarizability: 19.272442 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds