6-ethyl-7-hydroxy-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4H-chromen-4-one

• ChemBase编号: 181672
• 分子式: C21H20O5
• 平均质量: 352.3805
• 单一同位素质量: 352.13107374
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)c1cc2c(cc1C)OCCO2
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1cc2OCCOc2cc1C)C
• InChI: InChI=1S/C21H20O5/c1-4-13-8-15-17(10-16(13)22)26-12(3)20(21(15)23)14-9-19-18(7-11(14)2)24-5-6-25-19/h7-10,22H,4-6H2,1-3H3
• InChIKey: FGPAIVNASPBDJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-7-hydroxy-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-4H-chromen-4-one
• IUPAC传统名: 6-ethyl-7-hydroxy-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)chromen-4-one

登记号

• PubChem SID: 164237582
• PubChem CID: 5912288

理论计算性质

• Acid pKa: 6.7267885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.195764
• LogD (pH = 7.4): 3.4772804
• Log P: 4.2206197
• 摩尔折射率: 99.181 cm^3
• 极化性: 37.394703 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds