5-hydroxy-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase编号: 166445
• 分子式: C26H30O9
• 平均质量: 486.511
• 单一同位素质量: 486.18898254
• SMILES: c1(cc(c2c(c1CC=C(C)C)oc(c(c2=O)OCOC)c1ccc(cc1)OCOC)O)OCOC
• Canonical SMILES: COCOc1ccc(cc1)c1oc2c(CC=C(C)C)c(OCOC)cc(c2c(=O)c1OCOC)O
• InChI: InChI=1S/C26H30O9/c1-16(2)6-11-19-21(33-14-30-4)12-20(27)22-23(28)26(34-15-31-5)24(35-25(19)22)17-7-9-18(10-8-17)32-13-29-3/h6-10,12,27H,11,13-15H2,1-5H3
• InChIKey: PEZYJMSUFWJXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC传统名: 5-hydroxy-3,7-bis(methoxymethoxy)-2-[4-(methoxymethoxy)phenyl]-8-(3-methylbut-2-en-1-yl)chromen-4-one
• 别名: 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one; 3,4',5,7-Tetrahydroxy-8-(3-methyl-2-butenyl)flavone Tri-O-methoxymethyl Ether; 4'-Desmethylicaritin Tri-O-methoxymethyl Ether; 8-Prenylkaempferol Tri-O-methoxymethyl Ether; De-O-methylanhydroicaritin Tri-O-methoxymethyl Ether; Noranhydroicaritin Tri-O-methoxymethyl Ether; Desmethyl Icaritin Tri-O-methoxymethyl Ether

登记号

• CAS号: 143724-76-9
• PubChem SID: 162260578
• PubChem CID: 71315740

理论计算性质

• Acid pKa: 8.2771845
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 4.781705
• LogD (pH = 7.4): 4.728801
• Log P: 4.7824235
• 摩尔折射率: 130.3989 cm^3
• 极化性: 50.048424 Å^3
• 极化表面积: 101.91 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Methanol
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - D291770

Protected Icaritin metabolite.