8,9-dichloro-1,4-dioxaspiro[4.4]non-8-en-7-one

• ChemBase ID: 191049
• Molecular Formular: C7H6Cl2O3
• Molecular Mass: 209.02674
• Monoisotopic Mass: 207.96939941
• SMILES: C1(=C(C(=O)CC21OCCO2)Cl)Cl
• Canonical SMILES: O=C1CC2(C(=C1Cl)Cl)OCCO2
• InChI: InChI=1S/C7H6Cl2O3/c8-5-4(10)3-7(6(5)9)11-1-2-12-7/h1-3H2
• InChIKey: HIKBMDKRDDYNBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-dichloro-1,4-dioxaspiro[4.4]non-8-en-7-one
• IUPAC Traditional name: 8,9-dichloro-1,4-dioxaspiro[4.4]non-8-en-7-one

Database IDs

• PubChem SID: 164246959
• PubChem CID: 4366630

CALCULATED PROPERTIES

• Acid pKa: 14.378799
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5173049
• LogD (pH = 7.4): 1.5173049
• Log P: 1.5173049
• Molar Refractivity: 44.6094 cm^3
• Polarizability: 17.32174 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