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

• ChemBase编号: 305776
• 分子式: C19H24O9
• 平均质量: 396.38846
• 单一同位素质量: 396.14203235
• 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)(C)O
• Canonical SMILES: CC(=O)O[C@@H]1C[C@@](C)(O)[C@@]2(O)CC[C@@](C=C3C1=C(COC(=O)C)C(=O)O3)(O2)C
• InChI: InChI=1S/C19H24O9/c1-10(20)25-9-12-15-13(27-16(12)22)7-17(3)5-6-19(24,28-17)18(4,23)8-14(15)26-11(2)21/h7,14,23-24H,5-6,8-9H2,1-4H3/b13-7+/t14-,17+,18-,19-/m1/s1
• InChIKey: GSADBENAXUTZTK-RRRPBPPSSA-N

名称和登记号

名称

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

登记号

• CAS号: 103476-99-9

理论计算性质

• Acid pKa: 10.97276
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.54860306
• LogD (pH = 7.4): -0.5487176
• Log P: -0.5486016
• 摩尔折射率: 94.9656 cm^3
• 极化性: 37.49561 Å^3
• 极化表面积: 128.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder