5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol hydrate

• ChemBase编号: 295327
• 分子式: C42H72O36
• 平均质量: 1152.99948
• 单一同位素质量: 1152.38032862
• SMILES: C(C1C2C(C(C(O1)OC1C(OC(C(C1O)O)OC1C(OC(C(C1O)O)OC1C(OC(C(C1O)O)OC1C(OC(C(C1O)O)OC1C(OC(C(C1O)O)OC1C(OC(O2)C(C1O)O)CO)CO)CO)CO)CO)CO)O)O)O.O
• Canonical SMILES: OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO.O
• InChI: InChI=1S/C42H70O35.H2O/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;/h8-63H,1-7H2;1H2
• InChIKey: JNSAKCOAFBFODP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^3,^6.2^8,^1^1.2^1^3,^1^6.2^1^8,^2^1.2^2^3,^2^6.2^2^8,^3^1]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol hydrate
• IUPAC传统名: cyclo-hepta-amylose hydrate
• 别名: β-环糊精,水合物; Schardinger beta-dextrin; Cycloheptaamylose; beta-Cyclodextrin hydrate

登记号

• CAS号: 68168-23-0
• EC号: 231-493-2
• MDL号: MFCD00150811
• Beilstein号: 5915513
• 默克索引号: 142718
• PubChem SID: 180680858
• PubChem CID: 18176098

理论计算性质

• Acid pKa: 11.5122795
• 质子受体: 35
• 质子供体: 21
• LogD (pH = 5.5): -12.39585
• LogD (pH = 7.4): -12.395883
• Log P: -12.395849
• 摩尔折射率: 226.8931 cm^3
• 极化性: 96.70118 Å^3
• 极化表面积: 554.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 288°C dec.
• 比旋光度: +142 (c=1.5 in water)

安全信息

• RTECS编号: GU2293000
• TSCA收录: 是

参考文献

• Has been used to influence regioselectivity in Diels-Alder reactions: J. Chem. Soc., Chem. Commun., 971 (1995); for reaction scheme, see 2,6-Dimethyl-p-benzoquinone, A11342. Encapsulation of aniline and N-substituted anilines allows regioselective bromination: Tetrahedron, 52, 3487 (1996). Catalyzes the Boc protection of amines with Di-tert-butyl dicarbonate, A14708 under neutral, aqueous conditions: Synlett, 1110 (2006).
• For a brief of uses as a supramolecular catayst in organic synthesis, see: Synlett, 175 (2007).