[(3R,6R)-4,5-bis(acetyloxy)-6-{[3,4-bis(acetyloxy)-2,5-bis(chloromethyl)oxolan-2-yl]oxy}-3-chlorooxan-2-yl]methyl acetate

• ChemBase编号: 182640
• 分子式: C22H29Cl3O13
• 平均质量: 607.81686
• 单一同位素质量: 606.06737403
• SMILES: C1(C(C(C(O1)CCl)OC(=O)C)OC(=O)C)(O[C@@H]1C(C([C@@H](C(O1)COC(=O)C)Cl)OC(=O)C)OC(=O)C)CCl
• Canonical SMILES: ClCC1OC(C(C1OC(=O)C)OC(=O)C)(CCl)O[C@H]1OC(COC(=O)C)[C@H](C(C1OC(=O)C)OC(=O)C)Cl
• InChI: InChI=1S/C22H29Cl3O13/c1-9(26)31-7-15-16(25)18(33-11(3)28)19(34-12(4)29)21(36-15)38-22(8-24)20(35-13(5)30)17(32-10(2)27)14(6-23)37-22/h14-21H,6-8H2,1-5H3/t14?,15?,16-,17?,18?,19?,20?,21-,22?/m1/s1
• InChIKey: WBOCSUAOZWICQT-KDKSGWCUSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,6R)-4,5-bis(acetyloxy)-6-{[3,4-bis(acetyloxy)-2,5-bis(chloromethyl)oxolan-2-yl]oxy}-3-chlorooxan-2-yl]methyl acetate
• IUPAC传统名: [(3R,6R)-4,5-bis(acetyloxy)-6-{[3,4-bis(acetyloxy)-2,5-bis(chloromethyl)oxolan-2-yl]oxy}-3-chlorooxan-2-yl]methyl acetate

登记号

• PubChem SID: 164238550
• PubChem CID: 16395495

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.7405677
• LogD (pH = 7.4): 1.7405677
• Log P: 1.7405677
• 摩尔折射率: 123.6846 cm^3
• 极化性: 51.910725 Å^3
• 极化表面积: 159.19 Å^2
• 可自由旋转的化学键: 15
• 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