5,7-dihydroxy-2-[3-hydroxy-8-(4-hydroxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]-3,6-dimethoxy-4H-chromen-4-one

• ChemBase编号: 306044
• 分子式: C27H32O9
• 平均质量: 500.53758
• 单一同位素质量: 500.2046326
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc(c2c(c1)CC(C(O2)(C)C)O)CCC(C)CO)O)OC)O
• Canonical SMILES: OCC(CCc1cc(cc2c1OC(C)(C)C(C2)O)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)C
• InChI: InChI=1S/C27H32O9/c1-13(12-28)6-7-14-8-15(9-16-10-19(30)27(2,3)36-23(14)16)24-26(34-5)22(32)20-18(35-24)11-17(29)25(33-4)21(20)31/h8-9,11,13,19,28-31H,6-7,10,12H2,1-5H3
• InChIKey: AOOXRYIETPBDAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dihydroxy-2-[3-hydroxy-8-(4-hydroxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]-3,6-dimethoxy-4H-chromen-4-one
• IUPAC传统名: 5,7-dihydroxy-2-[3-hydroxy-8-(4-hydroxy-3-methylbutyl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl]-3,6-dimethoxychromen-4-one
• 别名: BBP02748

理论计算性质

• Acid pKa: 6.9116116
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 3.4266503
• LogD (pH = 7.4): 2.8173635
• Log P: 3.4430418
• 摩尔折射率: 134.1516 cm^3
• 极化性: 51.042664 Å^3
• 极化表面积: 134.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder