4-[(5aR,6S,11aR)-8-hydroxy-9-methoxy-3,3-dimethyl-1H,3H,5H,5aH,6H,11H,11aH-naphtho[2,3-e][1,3]dioxepin-6-yl]benzene-1,2-diol

• ChemBase编号: 305790
• 分子式: C22H26O6
• 平均质量: 386.43824
• 单一同位素质量: 386.17293855
• SMILES: c1(c(cc2c(c1)C[C@@H]1[C@@H]([C@H]2c2ccc(c(c2)O)O)COC(OC1)(C)C)O)OC
• Canonical SMILES: COc1cc2C[C@H]3COC(OC[C@@H]3[C@H](c2cc1O)c1ccc(c(c1)O)O)(C)C
• InChI: InChI=1S/C22H26O6/c1-22(2)27-10-14-6-13-8-20(26-3)19(25)9-15(13)21(16(14)11-28-22)12-4-5-17(23)18(24)7-12/h4-5,7-9,14,16,21,23-25H,6,10-11H2,1-3H3/t14-,16-,21-/m0/s1
• InChIKey: GACLBPGDLVRRRN-HTZUNMPGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5aR,6S,11aR)-8-hydroxy-9-methoxy-3,3-dimethyl-1H,3H,5H,5aH,6H,11H,11aH-naphtho[2,3-e][1,3]dioxepin-6-yl]benzene-1,2-diol
• IUPAC传统名: 4-[(5aR,6S,11aR)-8-hydroxy-9-methoxy-3,3-dimethyl-1H,5H,5aH,6H,11H,11aH-naphtho[2,3-e][1,3]dioxepin-6-yl]benzene-1,2-diol
• 别名: Isotaxiresinol 9,9'-acetonide

登记号

• CAS号: 252333-72-5

理论计算性质

• Acid pKa: 9.307272
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.3369017
• LogD (pH = 7.4): 3.3316529
• Log P: 3.336969
• 摩尔折射率: 105.5973 cm^3
• 极化性: 40.617558 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder