8-hydroxy-9-(3-hydroxy-2-methylbutanoyl)-4,4-dimethyl-14-propyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,5,7,9-tetraen-12-one

• ChemBase编号: 305594
• 分子式: C22H28O6
• 平均质量: 388.45412
• 单一同位素质量: 388.18858862
• SMILES: c12c(c(c3c(c1OC(C=C2)(C)C)C(CC(=O)O3)CCC)C(=O)C(C(C)O)C)O
• Canonical SMILES: CCCC1CC(=O)Oc2c1c1OC(C)(C)C=Cc1c(c2C(=O)C(C(O)C)C)O
• InChI: InChI=1S/C22H28O6/c1-6-7-13-10-15(24)27-21-16(13)20-14(8-9-22(4,5)28-20)19(26)17(21)18(25)11(2)12(3)23/h8-9,11-13,23,26H,6-7,10H2,1-5H3
• InChIKey: QVXVUACNNIWBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-hydroxy-9-(3-hydroxy-2-methylbutanoyl)-4,4-dimethyl-14-propyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraen-12-one
• IUPAC传统名: 8-hydroxy-9-(3-hydroxy-2-methylbutanoyl)-4,4-dimethyl-14-propyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,5,7,9-tetraen-12-one
• 别名: Calanolide E

登记号

• CAS号: 142566-61-8

理论计算性质

• Acid pKa: 8.547495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2459717
• LogD (pH = 7.4): 4.216743
• Log P: 4.2463574
• 摩尔折射率: 106.3779 cm^3
• 极化性: 40.888275 Å^3
• 极化表面积: 93.06 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