1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

• ChemBase编号: 305486
• 分子式: C19H18O6
• 平均质量: 342.34262
• 单一同位素质量: 342.1103383
• SMILES: c12c(c(=O)c3c(o1)cc(c(c3O)CC=C(C)C)OC)c(ccc2O)O
• Canonical SMILES: COc1cc2oc3c(O)ccc(c3c(=O)c2c(c1CC=C(C)C)O)O
• InChI: InChI=1S/C19H18O6/c1-9(2)4-5-10-13(24-3)8-14-16(17(10)22)18(23)15-11(20)6-7-12(21)19(15)25-14/h4,6-8,20-22H,5H2,1-3H3
• InChIKey: AAANZTDKTFGJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
• IUPAC传统名: 1,5,8-trihydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)xanthen-9-one
• 别名: 3-O-Methylmorusignin B; 1,5,8-Trihydroxy-3-methoxy-2-prenylxanthone

登记号

• CAS号: 110187-11-6

理论计算性质

• Acid pKa: 7.8902216
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.9180875
• LogD (pH = 7.4): 4.791485
• Log P: 4.91984
• 摩尔折射率: 93.465 cm^3
• 极化性: 35.302467 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder