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

• ChemBase编号: 184078
• 分子式: C24H24O12S
• 平均质量: 536.50516
• 单一同位素质量: 536.09884721
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)O)S[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](SC2=C(O)C(=O)c3c(C2=O)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H24O12S/c1-10(25)32-9-16-20(33-11(2)26)21(34-12(3)27)22(35-13(4)28)24(36-16)37-23-18(30)15-8-6-5-7-14(15)17(29)19(23)31/h5-8,16,20-22,24,31H,9H2,1-4H3/t16-,20-,21+,22-,24+/m1/s1
• InChIKey: NJJWZRQSHUHLLX-XVKUDFEISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239988
• PubChem CID: 13831900

理论计算性质

• Acid pKa: 7.5334635
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.31602558
• LogD (pH = 7.4): 0.08071614
• Log P: 0.3200268
• 摩尔折射率: 125.4051 cm^3
• 极化性: 49.659996 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