(2S,3S,4R,5R)-4-(benzoyloxy)-2,5-bis[(benzoyloxy)methyl]-2-{[(2R,3R,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-[(benzoyloxy)methyl]oxan-2-yl]oxy}oxolan-3-yl benzoate

• ChemBase编号: 111376
• 分子式: C68H54O19
• 平均质量: 1175.14496
• 单一同位素质量: 1174.32592951
• SMILES: O=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@H](O[C@]1(O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC[C@@]1(O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@H]([C@@H]([C@H]2OC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)O[C@@H]([C@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C68H54O19/c69-59(44-25-9-1-10-26-44)77-41-52-54(81-62(72)47-31-15-4-16-32-47)56(83-64(74)49-35-19-6-20-36-49)57(84-65(75)50-37-21-7-22-38-50)67(80-52)87-68(43-79-61(71)46-29-13-3-14-30-46)58(85-66(76)51-39-23-8-24-40-51)55(82-63(73)48-33-17-5-18-34-48)53(86-68)42-78-60(70)45-27-11-2-12-28-45/h1-40,52-58,67H,41-43H2/t52-,53-,54-,55-,56+,57-,58+,67-,68+/m1/s1
• InChIKey: AKIVKIDZMLQJCH-KWOGCLBWSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R)-4-(benzoyloxy)-2,5-bis[(benzoyloxy)methyl]-2-{[(2R,3R,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-[(benzoyloxy)methyl]oxan-2-yl]oxy}oxolan-3-yl benzoate; [(2S,3S,4R,5R)-3,4-bis(benzoyloxy)-5-[(benzoyloxy)methyl]-2-{[(2R,3R,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-[(benzoyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl benzoate; [(2R,3R,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-{[(2S,3S,4R,5R)-3,4-bis(benzoyloxy)-2,5-bis[(benzoyloxy)methyl]oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate
• IUPAC传统名: (2S,3S,4R,5R)-4-(benzoyloxy)-2,5-bis[(benzoyloxy)methyl]-2-{[(2R,3R,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-[(benzoyloxy)methyl]oxan-2-yl]oxy}oxolan-3-yl benzoate; [(2S,3S,4R,5R)-3,4-bis(benzoyloxy)-5-[(benzoyloxy)methyl]-2-{[(2R,3R,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-[(benzoyloxy)methyl]oxan-2-yl]oxy}oxolan-2-yl]methyl benzoate; [(2R,3R,4S,5R,6R)-3,4,5-tris(benzoyloxy)-6-{[(2S,3S,4R,5R)-3,4-bis(benzoyloxy)-2,5-bis[(benzoyloxy)methyl]oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate
• 别名: 蔗糖苯甲酸酯; SUCROSE BENZOATE; D-SACCHAROSE OCTABENZOATE; Sucrose benzoate

登记号

• CAS号: 12738-64-6
• EC号: 235-795-5
• MDL号: MFCD00047542
• PubChem SID: 162097084
• PubChem CID: 25113553

理论计算性质

• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): 15.433564
• LogD (pH = 7.4): 15.433564
• Log P: 15.433564
• 摩尔折射率: 307.3501 cm^3
• 极化性: 120.91113 Å^3
• 极化表面积: 238.09 Å^2
• 可自由旋转的化学键: 29
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: aromatics, ketones and esters: soluble; water, alcohols and aliphatics: insoluble
• 熔点: 93-100 °C(lit.)
• 比旋光度: [α]23/D +35°, c = 1 in chloroform
• 转变温度: softening point 98 °C (ring and ball)

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

详细说明

MP Biomedicals - 05220887

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05218913

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 458333

Application
增塑剂 涂料硬化剂。
包装
500 g in poly bottle