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

• ChemBase ID: 190965
• Molecular Formular: C9H11Cl2NO3
• Molecular Mass: 252.09454
• Monoisotopic Mass: 251.01159858
• SMILES: C12(C(=C(C(=O)C1Cl)Cl)N(C)C)OCCO2
• Canonical SMILES: CN(C1=C(Cl)C(=O)C(C21OCCO2)Cl)C
• InChI: InChI=1S/C9H11Cl2NO3/c1-12(2)8-5(10)6(13)7(11)9(8)14-3-4-15-9/h7H,3-4H2,1-2H3
• InChIKey: ASPUSEKSTRXMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246875
• PubChem CID: 4441332

CALCULATED PROPERTIES

• Acid pKa: 13.192782
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4273665
• LogD (pH = 7.4): 1.4275724
• Log P: 1.4275757
• Molar Refractivity: 57.9015 cm^3
• Polarizability: 22.090368 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds