[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(5,8-dihydroxy-6,7-dimethyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

• ChemBase编号: 184440
• 分子式: C26H28O14
• 平均质量: 564.49212
• 单一同位素质量: 564.14790558
• SMILES: c12c(c(c(c(c2O)C)C)O)C(=O)C(=CC1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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)c(c(c3O)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H28O14/c1-9-10(2)21(33)19-18(20(9)32)15(31)7-16(22(19)34)39-26-25(38-14(6)30)24(37-13(5)29)23(36-12(4)28)17(40-26)8-35-11(3)27/h7,17,23-26,32-33H,8H2,1-6H3/t17-,23-,24+,25-,26-/m1/s1
• InChIKey: WISNRTZWEVQXKX-ICYCJRDVSA-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-6,7-dimethyl-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-6,7-dimethyl-1,4-dioxonaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164240350
• PubChem CID: 16395975

理论计算性质

• Acid pKa: 10.0557785
• 质子受体: 10
• 质子供体: 2
• LogD (pH = 5.5): 2.1587274
• LogD (pH = 7.4): 2.157788
• Log P: 2.1587393
• 摩尔折射率: 131.2141 cm^3
• 极化性: 51.48494 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