(1R,5R)-5-(2,4-difluorophenyl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one

• ChemBase ID: 167440
• Molecular Formular: C11H8F2O3
• Molecular Mass: 226.1762264
• Monoisotopic Mass: 226.04415056
• SMILES: C1(=O)[C@]2([C@](CO1)(c1c(cc(cc1)F)F)O2)C
• Canonical SMILES: Fc1ccc(c(c1)F)[C@]12COC(=O)[C@@]2(O1)C
• InChI: InChI=1S/C11H8F2O3/c1-10-9(14)15-5-11(10,16-10)7-3-2-6(12)4-8(7)13/h2-4H,5H2,1H3/t10-,11-/m0/s1
• InChIKey: CQAJJXDGDORGQB-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-5-(2,4-difluorophenyl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
• IUPAC Traditional name: (1R,5R)-5-(2,4-difluorophenyl)-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
• Synonyms: rac-cis-4-(2,4-Difluorophenyl)-3-methyl-2(5H)-furanone 3,4-Epoxide

Database IDs

• PubChem SID: 162261573
• PubChem CID: 71316076

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0435119
• LogD (pH = 7.4): 2.0435119
• Log P: 2.0435119
• Molar Refractivity: 48.992 cm^3
• Polarizability: 19.100548 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D445930

A byproduct formed during the synthesis of Albaconazole.