1,8-dihydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 107274
• 分子式: C21H20O9
• 平均质量: 416.3781
• 单一同位素质量: 416.11073222
• SMILES: CC1OC(Oc2cc(O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c2)C(O)C(O)C1O
• Canonical SMILES: OC1C(OC(C(C1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C
• InChI: InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3
• InChIKey: DTTVUKLWJFJOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,8-dihydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: 1,8-dihydroxy-3-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]anthracene-9,10-dione
• 别名: FRANGULIN

登记号

• CAS号: 60529-33-1
• PubChem SID: 162093495
• PubChem CID: 348160

理论计算性质

• Acid pKa: 9.061051
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 2.600155
• LogD (pH = 7.4): 2.5909324
• Log P: 2.6002734
• 摩尔折射率: 102.735596 cm^3
• 极化性: 39.975468 Å^3
• 极化表面积: 153.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05203171

MP Biomedicals Rare Chemical collection