(3S,4R,8S,9Z,12R)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl 2-methylprop-2-enoate

• ChemBase编号: 306030
• 分子式: C19H20O6
• 平均质量: 344.3585
• 单一同位素质量: 344.12598836
• SMILES: C1C(=C[C@H]2[C@@H]([C@H](CC3=C[C@@H]1OC3=O)OC(=O)C(=C)C)C(=C)C(=O)O2)C
• Canonical SMILES: CC1=C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](CC2=C[C@@H](C1)OC2=O)OC(=O)C(=C)C
• InChI: InChI=1S/C19H20O6/c1-9(2)17(20)24-15-8-12-7-13(23-19(12)22)5-10(3)6-14-16(15)11(4)18(21)25-14/h6-7,13-16H,1,4-5,8H2,2-3H3/b10-6-/t13-,14+,15+,16+/m1/s1
• InChIKey: JMUOPRSXUVOHFE-KPWKVVFQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R,8S,9Z,12R)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.0^4,^8]pentadeca-1(15),9-dien-3-yl 2-methylprop-2-enoate
• IUPAC传统名: (3S,4R,8S,9Z,12R)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.0^4,^8]pentadeca-1(15),9-dien-3-yl 2-methylprop-2-enoate
• 别名: BBP02723

理论计算性质

• Acid pKa: 15.24548
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.155993
• LogD (pH = 7.4): 3.155993
• Log P: 3.155993
• 摩尔折射率: 89.4139 cm^3
• 极化性: 34.915607 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder