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

• ChemBase编号: 182349
• 分子式: C25H26O13
• 平均质量: 534.46614
• 单一同位素质量: 534.13734089
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)OC)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: COC1=C(O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C25H26O13/c1-11(26)33-10-17-20(34-12(2)27)23(35-13(3)28)24(36-14(4)29)25(37-17)38-22-19(31)16-9-7-6-8-15(16)18(30)21(22)32-5/h6-9,17,20,23-25H,10H2,1-5H3/t17-,20-,23+,24-,25+/m1/s1
• InChIKey: MYHWOMLVLUVZPH-VXGOFVBESA-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-methoxy-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-[(3-methoxy-1,4-dioxonaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164238259
• PubChem CID: 14410566

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 0.03319686
• LogD (pH = 7.4): 0.03319686
• Log P: 0.03319686
• 摩尔折射率: 123.8885 cm^3
• 极化性: 49.205894 Å^3
• 极化表面积: 167.03 Å^2
• 可自由旋转的化学键: 12
• 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