9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxyoxanthren-2-yl]oxanthrene-1,3,6,8-tetrol

• ChemBase编号: 125540
• 分子式: C36H22O18
• 平均质量: 742.54908
• 单一同位素质量: 742.08061386
• SMILES: c1c(cc(cc1O)Oc1c(cc(c2c1Oc1c(c(c(cc1O2)O)c1c(cc2c(c1O)Oc1c(O2)c(cc(c1Oc1cc(cc(c1)O)O)O)O)O)O)O)O)O
• Canonical SMILES: Oc1cc(O)cc(c1)Oc1c(O)cc(c2c1Oc1c(O2)cc(c(c1O)c1c(O)cc2c(c1O)Oc1c(O2)c(O)cc(c1Oc1cc(O)cc(c1)O)O)O)O
• InChI: InChI=1S/C36H22O18/c37-11-1-12(38)4-15(3-11)49-29-19(43)7-21(45)31-35(29)53-33-23(51-31)9-17(41)25(27(33)47)26-18(42)10-24-34(28(26)48)54-36-30(20(44)8-22(46)32(36)52-24)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H
• InChIKey: FHYNTHBAMAEFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxyoxanthren-2-yl]oxanthrene-1,3,6,8-tetrol
• IUPAC传统名: 9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxyoxanthren-2-yl]oxanthrene-1,3,6,8-tetrol
• 别名: 8,8′-Bieckol

登记号

• CAS号: 89445-12-5
• PubChem SID: 162219890
• PubChem CID: 3008867
• 维基百科标题: 8,8′-Bieckol

理论计算性质

• Acid pKa: 7.1249156
• 质子受体: 12
• 质子供体: 12
• LogD (pH = 5.5): 5.0227537
• LogD (pH = 7.4): 4.423888
• Log P: 5.032919
• 摩尔折射率: 180.2938 cm^3
• 极化性: 70.12106 Å^3
• 极化表面积: 298.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false