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

• ChemBase编号: 186211
• 分子式: C24H24O12S
• 平均质量: 536.50516
• 单一同位素质量: 536.09884721
• SMILES: [C@H]1([C@H]([C@@H]([C@H](OC1SC1=CC(=O)c2c(C1=O)c(O)ccc2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1OC(SC2=CC(=O)c3c(C2=O)c(O)ccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H24O12S/c1-10(25)32-9-17-21(33-11(2)26)22(34-12(3)27)23(35-13(4)28)24(36-17)37-18-8-16(30)14-6-5-7-15(29)19(14)20(18)31/h5-8,17,21-24,29H,9H2,1-4H3/t17-,21-,22+,23-,24?/m1/s1
• InChIKey: RYCGKKQDCKHFEX-KXJGGDDGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242121
• PubChem CID: 16396511

理论计算性质

• Acid pKa: 9.368767
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.185061
• LogD (pH = 7.4): 1.18052
• Log P: 1.1851192
• 摩尔折射率: 125.4186 cm^3
• 极化性: 49.646175 Å^3
• 极化表面积: 168.8 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: Derivatives & analogs of Natural Compounds