(2R,3R)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2H,3H,9H-[1,4]dioxino[2,3-h]chromen-9-one

• ChemBase编号: 305034
• 分子式: C20H18O9
• 平均质量: 402.35152
• 单一同位素质量: 402.09508216
• SMILES: c1(c2c(c3c(c1)ccc(=O)o3)O[C@@H]([C@H](O2)c1cc(c(c(c1)O)O)OC)CO)OC
• Canonical SMILES: OC[C@H]1Oc2c(O[C@@H]1c1cc(O)c(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1
• InChI: InChI=1S/C20H18O9/c1-25-12-7-10(5-11(22)16(12)24)17-14(8-21)27-20-18-9(3-4-15(23)28-18)6-13(26-2)19(20)29-17/h3-7,14,17,21-22,24H,8H2,1-2H3/t14-,17-/m1/s1
• InChIKey: ATBGMZCSYDMJJM-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2H,3H,9H-[1,4]dioxino[2,3-h]chromen-9-one
• IUPAC传统名: (2R,3R)-3-(3,4-dihydroxy-5-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2H,3H-[1,4]dioxino[2,3-h]chromen-9-one
• 别名: 5'-Demethylaquillochin

登记号

• CAS号: 305364-91-4

理论计算性质

• Acid pKa: 9.397011
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.5278696
• LogD (pH = 7.4): 1.5236037
• Log P: 1.5279242
• 摩尔折射率: 99.6395 cm^3
• 极化性: 38.452526 Å^3
• 极化表面积: 123.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder