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

• ChemBase ID: 191084
• Molecular Formular: C8H8Cl2O4
• Molecular Mass: 239.05272
• Monoisotopic Mass: 237.9799641
• SMILES: C12(C(=C(C(=O)C1Cl)Cl)OC)OCCO2
• Canonical SMILES: COC1=C(Cl)C(=O)C(C21OCCO2)Cl
• InChI: InChI=1S/C8H8Cl2O4/c1-12-7-4(9)5(11)6(10)8(7)13-2-3-14-8/h6H,2-3H2,1H3
• InChIKey: FDYYLKDOEKXSIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246994
• PubChem CID: 3589385

CALCULATED PROPERTIES

• Acid pKa: 11.873623
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3619555
• LogD (pH = 7.4): 1.3619411
• Log P: 1.3619558
• Molar Refractivity: 50.9259 cm^3
• Polarizability: 19.888947 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds