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

• ChemBase编号: 180935
• 分子式: C26H26F2O3
• 平均质量: 424.4796464
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

• PubChem SID: 164236845
• PubChem CID: 6375893

理论计算性质

• Acid pKa: 11.836404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.3522844
• LogD (pH = 7.4): 6.3522687
• Log P: 6.352285
• 摩尔折射率: 114.8253 cm^3
• 极化性: 44.05307 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds