(3'E)-2-(4-fluorophenyl)-3'-[(4-fluorophenyl)methylidene]-8a-hydroxy-octahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one

• ChemBase ID: 180935
• Molecular Formular: C26H26F2O3
• Molecular Mass: 424.4796464
• Monoisotopic Mass: 424.18500113
• SMILES: C12(C(=O)/C(=C/c3ccc(F)cc3)/CC2)C(OC2(C(C1)CCCC2)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)/C=C/1\CCC2(C1=O)CC1CCCCC1(OC2c1ccc(cc1)F)O
• InChI: InChI=1S/C26H26F2O3/c27-21-8-4-17(5-9-21)15-19-12-14-25(23(19)29)16-20-3-1-2-13-26(20,30)31-24(25)18-6-10-22(28)11-7-18/h4-11,15,20,24,30H,1-3,12-14,16H2/b19-15+
• InChIKey: XZPGAROSGKQXQY-XDJHFCHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'E)-2-(4-fluorophenyl)-3'-[(4-fluorophenyl)methylidene]-8a-hydroxy-octahydrospiro[1-benzopyran-3,1'-cyclopentane]-2'-one
• IUPAC Traditional name: (3'E)-2-(4-fluorophenyl)-3'-[(4-fluorophenyl)methylidene]-8a-hydroxy-hexahydro-2H-spiro[1-benzopyran-3,1'-cyclopentane]-2'-one

Database IDs

• PubChem SID: 164236845
• PubChem CID: 6375893

CALCULATED PROPERTIES

• Acid pKa: 11.836404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.3522844
• LogD (pH = 7.4): 6.3522687
• Log P: 6.352285
• Molar Refractivity: 114.8253 cm^3
• Polarizability: 44.05307 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds