2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}-N'-(2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}acetyl)acetohydrazide

• ChemBase编号: 188952
• 分子式: C28H44N2O14
• 平均质量: 632.65396
• 单一同位素质量: 632.2792541
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCC(=O)NNC(=O)CO[C@@H]1[C@@H]3[C@H](O[C@@H]1C1OC(OC1)(C)C)OC(O3)(C)C)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: O=C(CO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C)NNC(=O)CO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C
• InChI: InChI=1S/C28H44N2O14/c1-25(2)35-9-13(39-25)17-19(21-23(37-17)43-27(5,6)41-21)33-11-15(31)29-30-16(32)12-34-20-18(14-10-36-26(3,4)40-14)38-24-22(20)42-28(7,8)44-24/h13-14,17-24H,9-12H2,1-8H3,(H,29,31)(H,30,32)/t13?,14?,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1
• InChIKey: TWIZLMSCVCKLFU-MYRARPLTSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}-N'-(2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl]oxy}acetyl)acetohydrazide
• IUPAC传统名: 2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy}-N'-(2-{[(3aR,5R,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy}acetyl)acetohydrazide

登记号

• PubChem SID: 164244862
• PubChem CID: 16397218

理论计算性质

• Acid pKa: 9.464156
• 质子受体: 14
• 质子供体: 2
• LogD (pH = 5.5): 0.013751598
• LogD (pH = 7.4): 0.010489652
• Log P: 0.013793383
• 摩尔折射率: 144.3908 cm^3
• 极化性: 59.100193 Å^3
• 极化表面积: 168.96 Å^2
• 可自由旋转的化学键: 9
• 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