[3,4,5-tris(acetyloxy)-6-[(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

• ChemBase编号: 180911
• 分子式: C24H24O13
• 平均质量: 520.43956
• 单一同位素质量: 520.12169083
• SMILES: C1(C(C(C(OC1OC1=CC(=O)c2c(C1=O)c(O)ccc2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1OC(OC2=CC(=O)c3c(C2=O)c(O)ccc3)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H24O13/c1-10(25)32-9-18-21(33-11(2)26)22(34-12(3)27)23(35-13(4)28)24(37-18)36-17-8-16(30)14-6-5-7-15(29)19(14)20(17)31/h5-8,18,21-24,29H,9H2,1-4H3
• InChIKey: CSKWWVYJAXDCIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3,4,5-tris(acetyloxy)-6-[(8-hydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate
• IUPAC传统名: [3,4,5-tris(acetyloxy)-6-[(8-hydroxy-1,4-dioxonaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164236821
• PubChem CID: 4300597

理论计算性质

• Acid pKa: 9.282385
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.78539073
• LogD (pH = 7.4): 0.77985114
• Log P: 0.78546184
• 摩尔折射率: 119.1508 cm^3
• 极化性: 47.31365 Å^3
• 极化表面积: 178.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds