(1R,7S,8R,9R)-9-[(1E,3E)-4-carboxy-4-methylbuta-1,3-dien-1-yl]-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylic acid

• ChemBase编号: 304247
• 分子式: C20H24O7
• 平均质量: 376.40036
• 单一同位素质量: 376.15220311
• SMILES: [C@]123[C@@](CCC(=CC1)C(=O)O)(O)[C@@H]([C@](OC2=O)(/C=C/C=C(/C(=O)O)\C)C)CC3
• Canonical SMILES: C/C(=C\C=C\[C@@]1(C)OC(=O)[C@]23[C@]([C@@H]1CC2)(O)CCC(=CC3)C(=O)O)/C(=O)O
• InChI: InChI=1S/C20H24O7/c1-12(15(21)22)4-3-8-18(2)14-7-10-19(17(25)27-18)9-5-13(16(23)24)6-11-20(14,19)26/h3-5,8,14,26H,6-7,9-11H2,1-2H3,(H,21,22)(H,23,24)/b8-3+,12-4+/t14-,18+,19+,20-/m0/s1
• InChIKey: QPFFEVMIQIJTGZ-XYWPTNBISA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S,8R,9R)-9-[(1E,3E)-4-carboxy-4-methylbuta-1,3-dien-1-yl]-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0^1,^7]tridec-3-ene-4-carboxylic acid
• IUPAC传统名: (1R,7S,8R,9R)-9-[(1E,3E)-4-carboxy-4-methylbuta-1,3-dien-1-yl]-7-hydroxy-9-methyl-11-oxo-10-oxatricyclo[6.3.2.0^1,^7]tridec-3-ene-4-carboxylic acid
• 别名: Deacetylpseudolaric acid C2

登记号

• CAS号: 82508-36-9

理论计算性质

• Acid pKa: 4.0092573
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.29828173
• LogD (pH = 7.4): -3.7791753
• Log P: 2.127254
• 摩尔折射率: 97.2109 cm^3
• 极化性: 37.16944 Å^3
• 极化表面积: 121.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 98.0