2-{[6-ethoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 131259
• 分子式: C14H26O11
• 平均质量: 370.34964
• 单一同位素质量: 370.14751165
• SMILES: CCOC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O
• Canonical SMILES: CCOC1OC(CO)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O
• InChI: InChI=1S/C14H26O11/c1-2-22-13-11(21)9(19)12(6(4-16)24-13)25-14-10(20)8(18)7(17)5(3-15)23-14/h5-21H,2-4H2,1H3
• InChIKey: KTBPXDPDLAKMMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-ethoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: 2-{[6-ethoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: β-D-Gal-(1→4)-β-D-Glc-1→OEt; Ethyl β-lactoside; Ethyl 4-O-β-D-galactopyranosyl-β-D-glucopyranoside

登记号

• CAS号: 95795-78-1
• MDL号: MFCD00079190
• PubChem SID: 162225537
• PubChem CID: 4200772

理论计算性质

• Acid pKa: 11.939983
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): -3.7034407
• LogD (pH = 7.4): -3.7034528
• Log P: -3.7034404
• 摩尔折射率: 77.8365 cm^3
• 极化性: 32.63103 Å^3
• 极化表面积: 178.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter