6-hydroxy-7,14-dimethoxy-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

• ChemBase编号: 305490
• 分子式: C21H18O12
• 平均质量: 462.36042
• 单一同位素质量: 462.07982602
• SMILES: c1(c(cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)OC
• Canonical SMILES: COc1c(O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O)OC
• InChI: InChI=1S/C21H18O12/c1-28-15-8(22)3-6-11-12-7(20(27)32-17(11)15)4-10(16(29-2)18(12)33-19(6)26)31-21-14(25)13(24)9(23)5-30-21/h3-4,9,13-14,21-25H,5H2,1-2H3/t9-,13+,14-,21+/m1/s1
• InChIKey: UDWUZPSSUIWBKB-LAPUEANGSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-7,14-dimethoxy-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
• IUPAC传统名: 6-hydroxy-7,14-dimethoxy-13-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0^4,^1^6.0^1^1,^1^5]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
• 别名: 3,8-Di-O-methylellagic acid 2-O-xyloside; 3-O-Methylducheside A

登记号

• CAS号: 62218-23-9

理论计算性质

• Acid pKa: 6.170318
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -0.4133544
• LogD (pH = 7.4): -1.528148
• Log P: -0.33002263
• 摩尔折射率: 105.7541 cm^3
• 极化性: 42.56191 Å^3
• 极化表面积: 170.44 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