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

• ChemBase编号: 183458
• 分子式: C24H24O14
• 平均质量: 536.43896
• 单一同位素质量: 536.11660545
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1OC1=CC(=O)c2c(C1=O)c(ccc2O)O)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3c(C2=O)c(O)ccc3O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H24O14/c1-9(25)33-8-17-21(34-10(2)26)22(35-11(3)27)23(36-12(4)28)24(38-17)37-16-7-15(31)18-13(29)5-6-14(30)19(18)20(16)32/h5-7,17,21-24,29-30H,8H2,1-4H3/t17-,21-,22+,23-,24-/m1/s1
• InChIKey: LNJGMJDWWMTXIH-ASDZUOGYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239368
• PubChem CID: 16395710

理论计算性质

• Acid pKa: 9.566508
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): 1.1318595
• LogD (pH = 7.4): 1.1289694
• Log P: 1.1318965
• 摩尔折射率: 121.1317 cm^3
• 极化性: 47.99737 Å^3
• 极化表面积: 198.26 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