2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase编号: 305917
• 分子式: C30H34O6
• 平均质量: 490.58736
• 单一同位素质量: 490.23553881
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)CC=C(C)C)c1ccc(c(c1O)C/C=C(/CCC=C(C)C)\C)O)O)O
• Canonical SMILES: C/C(=C\Cc1c(O)ccc(c1O)c1oc2cc(O)cc(c2c(=O)c1CC=C(C)C)O)/CCC=C(C)C
• InChI: InChI=1S/C30H34O6/c1-17(2)7-6-8-19(5)10-12-21-24(32)14-13-22(28(21)34)30-23(11-9-18(3)4)29(35)27-25(33)15-20(31)16-26(27)36-30/h7,9-10,13-16,31-34H,6,8,11-12H2,1-5H3/b19-10+
• InChIKey: GLWAWFMOTOFEGT-VXLYETTFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC传统名: 2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxyphenyl}-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one
• 别名: 3'-Geranyl-3-prenyl-2',4',5,7-tetrahydroxyflavone

登记号

• CAS号: 1334309-44-2

理论计算性质

• Acid pKa: 6.5336013
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 7.363747
• LogD (pH = 7.4): 6.347112
• Log P: 7.402101
• 摩尔折射率: 146.4989 cm^3
• 极化性: 54.58206 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder