2,6-bis(acetyloxy)-8-hydroxy-4-(3-methylbut-2-en-1-yl)-7-(2-methylbut-3-en-2-yl)-9-oxo-9H-xanthen-3-yl acetate

• ChemBase编号: 304205
• 分子式: C29H30O9
• 平均质量: 522.5431
• 单一同位素质量: 522.18898254
• SMILES: c1(c(c(c2c(c1)c(=O)c1c(o2)cc(c(c1O)C(C=C)(C)C)OC(=O)C)CC=C(C)C)OC(=O)C)OC(=O)C
• Canonical SMILES: C=CC(c1c(OC(=O)C)cc2c(c1O)c(=O)c1c(o2)c(CC=C(C)C)c(c(c1)OC(=O)C)OC(=O)C)(C)C
• InChI: InChI=1S/C29H30O9/c1-9-29(7,8)24-21(35-15(4)30)13-20-23(26(24)34)25(33)19-12-22(36-16(5)31)28(37-17(6)32)18(27(19)38-20)11-10-14(2)3/h9-10,12-13,34H,1,11H2,2-8H3
• InChIKey: SCQWPTRMONKXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-bis(acetyloxy)-8-hydroxy-4-(3-methylbut-2-en-1-yl)-7-(2-methylbut-3-en-2-yl)-9-oxo-9H-xanthen-3-yl acetate
• IUPAC传统名: 2,6-bis(acetyloxy)-8-hydroxy-4-(3-methylbut-2-en-1-yl)-7-(2-methylbut-3-en-2-yl)-9-oxoxanthen-3-yl acetate
• 别名: NPD-N; Cudraxanthone L triacetate

登记号

• CAS号: N

理论计算性质

• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 7.655408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.539062
• LogD (pH = 7.4): 5.3522944
• Log P: 5.542062
• 摩尔折射率: 139.7482 cm^3
• 极化性: 53.838825 Å^3
• 极化表面积: 125.43 Å^2

分子性质

理化性质

• 外观: Yellow powder