(1S,2E,8R,10R,11R)-6-[(acetyloxy)methyl]-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl 3-chloro-2-hydroxy-2-methylpropanoate

• ChemBase编号: 305778
• 分子式: C21H27ClO10
• 平均质量: 474.88608
• 单一同位素质量: 474.12927474
• SMILES: [C@]1(C[C@H](C2=C(C(=O)OC2=C[C@@]2(CC[C@]1(O2)O)C)COC(=O)C)OC(=O)C(CCl)(C)O)(C)O
• Canonical SMILES: ClCC(C(=O)O[C@@H]1C[C@@](C)(O)[C@@]2(O)CC[C@@](C=C3C1=C(COC(=O)C)C(=O)O3)(O2)C)(O)C
• InChI: InChI=1S/C21H27ClO10/c1-11(23)29-9-12-15-13(30-16(12)24)7-18(2)5-6-21(28,32-18)20(4,27)8-14(15)31-17(25)19(3,26)10-22/h7,14,26-28H,5-6,8-10H2,1-4H3/b13-7+/t14-,18+,19?,20-,21-/m1/s1
• InChIKey: XXBPFMZOCLUFAP-RANOQBKWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2E,8R,10R,11R)-6-[(acetyloxy)methyl]-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0^3,^7]tetradeca-2,6-dien-8-yl 3-chloro-2-hydroxy-2-methylpropanoate
• IUPAC传统名: (1S,2E,8R,10R,11R)-6-[(acetyloxy)methyl]-10,11-dihydroxy-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0^3,^7]tetradeca-2,6-dien-8-yl 3-chloro-2-hydroxy-2-methylpropanoate
• 别名: BBP02375

理论计算性质

• Acid pKa: 10.916543
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.05663931
• LogD (pH = 7.4): -0.056769703
• Log P: -0.05663765
• 摩尔折射率: 110.4697 cm^3
• 极化性: 43.729774 Å^3
• 极化表面积: 148.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder