(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal

• ChemBase编号: 156476
• 分子式: C12H22O11
• 平均质量: 342.29648
• 单一同位素质量: 342.11621152
• SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h1,4-12,14-21H,2-3H2/t4-,5+,6+,7+,8-,9-,10+,11+,12-/m0/s1
• InChIKey: DKXNBNKWCZZMJT-JVCRWLNRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
• IUPAC传统名: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal
• 别名: 乳糖; 无水乳糖; Lactose; Lactose; Lactosum anhydricum

登记号

• CAS号: 63-42-3
• EC号: 200-559-2
• MDL号: MFCD00151251
• Beilstein号: 93796
• PubChem SID: 24850720; 162250614
• PubChem CID: 3037558

理论计算性质

• Acid pKa: 11.962943
• 质子受体: 11
• 质子供体: 8
• LogD (pH = 5.5): -5.339196
• LogD (pH = 7.4): -5.339208
• Log P: -5.339196
• 摩尔折射率: 69.7589 cm^3
• 极化性: 29.065626 Å^3
• 极化表面积: 197.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95+%
• 级别: Ph Eur
• 药典: testing & handling conforms to Pharmacopeia
• Pharmacopeia Traceability: traceable to PhEur A1206000; traceable to USP 1356676
• Empirical Formula (Hill Notation): C12H22O11