[(3R,6S)-3,4,5-tris(acetyloxy)-6-{3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy}oxan-2-yl]methyl acetate

• ChemBase编号: 191360
• 分子式: C29H32O14
• 平均质量: 604.55598
• 单一同位素质量: 604.1792057
• SMILES: C1(C([C@@H](C(O[C@H]1Oc1cc(c(C(=O)COc2ccc(cc2)OC)cc1)O)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1)OCC(=O)c1ccc(cc1O)O[C@@H]1OC(COC(=O)C)[C@H](C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C29H32O14/c1-15(30)37-14-25-26(39-16(2)31)27(40-17(3)32)28(41-18(4)33)29(43-25)42-21-10-11-22(23(34)12-21)24(35)13-38-20-8-6-19(36-5)7-9-20/h6-12,25-29,34H,13-14H2,1-5H3/t25?,26-,27?,28?,29-/m1/s1
• InChIKey: OSPUWYWJNWIARF-WHZUIWKWSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,6S)-3,4,5-tris(acetyloxy)-6-{3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(3R,6S)-3,4,5-tris(acetyloxy)-6-{3-hydroxy-4-[2-(4-methoxyphenoxy)acetyl]phenoxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164247270
• PubChem CID: 25075944

理论计算性质

• Acid pKa: 9.881076
• 质子受体: 10
• 质子供体: 1
• LogD (pH = 5.5): 2.4294107
• LogD (pH = 7.4): 2.4280076
• Log P: 2.4294286
• 摩尔折射率: 141.5983 cm^3
• 极化性: 57.228924 Å^3
• 极化表面积: 179.42 Å^2
• 可自由旋转的化学键: 16
• 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