(4S)-8-hydroxy-12,12-dimethyl-4-phenyl-3,11-dioxatricyclo[8.4.0.02,7]tetradeca-1,7,9-trien-6-one

• ChemBase编号: 305156
• 分子式: C20H20O4
• 平均质量: 324.3704
• 单一同位素质量: 324.13615912
• SMILES: c12cc(c3c(c1CCC(O2)(C)C)O[C@@H](CC3=O)c1ccccc1)O
• Canonical SMILES: O=C1C[C@H](Oc2c1c(O)cc1c2CCC(O1)(C)C)c1ccccc1
• InChI: InChI=1S/C20H20O4/c1-20(2)9-8-13-17(24-20)11-15(22)18-14(21)10-16(23-19(13)18)12-6-4-3-5-7-12/h3-7,11,16,22H,8-10H2,1-2H3/t16-/m0/s1
• InChIKey: KYNSYTYYFQFDCV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-8-hydroxy-12,12-dimethyl-4-phenyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9-trien-6-one
• IUPAC传统名: (4S)-8-hydroxy-12,12-dimethyl-4-phenyl-3,11-dioxatricyclo[8.4.0.0^2,^7]tetradeca-1,7,9-trien-6-one
• 别名: Dihydroobovatin

登记号

• CAS号: 104055-79-0

理论计算性质

• Acid pKa: 9.105444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.466069
• LogD (pH = 7.4): 4.4577665
• Log P: 4.4661765
• 摩尔折射率: 90.7588 cm^3
• 极化性: 35.126114 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder