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

• ChemBase编号: 304537
• 分子式: C21H20O9
• 平均质量: 416.3781
• 单一同位素质量: 416.11073222
• SMILES: c1(c2c(c3c(c1)ccc(=O)o3)O[C@@H]([C@H](O2)c1cc(c(c(c1)OC)O)OC)CO)OC
• Canonical SMILES: OC[C@H]1Oc2c(O[C@@H]1c1cc(OC)c(c(c1)OC)O)c(OC)cc1c2oc(=O)cc1
• InChI: InChI=1S/C21H20O9/c1-25-12-7-11(8-13(26-2)17(12)24)18-15(9-22)28-21-19-10(4-5-16(23)29-19)6-14(27-3)20(21)30-18/h4-8,15,18,22,24H,9H2,1-3H3/t15-,18-/m1/s1
• InChIKey: GZXPCBAETDEQAX-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2H,3H,9H-[1,4]dioxino[2,3-h]chromen-9-one
• IUPAC传统名: (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2H,3H-[1,4]dioxino[2,3-h]chromen-9-one
• 别名: Aquillochin; Cleomiscosin C

登记号

• CAS号: 84575-10-0

理论计算性质

• Acid pKa: 9.300181
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.6737499
• LogD (pH = 7.4): 1.668427
• Log P: 1.6738182
• 摩尔折射率: 104.1218 cm^3
• 极化性: 40.346268 Å^3
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder