[(3S,6S)-6-{[(2S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-nitrobenzoate

• ChemBase编号: 180977
• 分子式: C19H25NO14
• 平均质量: 491.4001
• 单一同位素质量: 491.12750449
• SMILES: [C@]1(C(C([C@@H](O1)CO)O)O)(O[C@H]1C(C([C@@H](C(O1)COC(=O)c1ccc([N+](=O)[O-])cc1)O)O)O)CO
• Canonical SMILES: OC[C@@H]1O[C@@](C(C1O)O)(CO)O[C@@H]1OC(COC(=O)c2ccc(cc2)[N+](=O)[O-])[C@H](C(C1O)O)O
• InChI: InChI=1S/C19H25NO14/c21-5-10-13(24)16(27)19(7-22,33-10)34-18-15(26)14(25)12(23)11(32-18)6-31-17(28)8-1-3-9(4-2-8)20(29)30/h1-4,10-16,18,21-27H,5-7H2/t10-,11?,12+,13?,14?,15?,16?,18-,19-/m0/s1
• InChIKey: SLODPKVDAXWJTG-XHHRKWSRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,6S)-6-{[(2S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-nitrobenzoate
• IUPAC传统名: [(3S,6S)-6-{[(2S,5S)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-nitrobenzoate

登记号

• PubChem SID: 164236887
• PubChem CID: 25088378

理论计算性质

• Acid pKa: 11.841964
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -2.0935512
• LogD (pH = 7.4): -2.0935667
• Log P: -2.093551
• 摩尔折射率: 105.9208 cm^3
• 极化性: 42.43669 Å^3
• 极化表面积: 241.42 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