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

• ChemBase编号: 305995
• 分子式: C28H32O9
• 平均质量: 512.54828
• 单一同位素质量: 512.2046326
• SMILES: c1(c(c(c2c(c1)oc(c(c2=O)OC)c1cc2c(c(c1)CCC(COC=O)C)OC(CC2)(C)C)O)OC)O
• Canonical SMILES: O=COCC(CCc1cc(cc2c1OC(C)(C)CC2)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC)C
• InChI: InChI=1S/C28H32O9/c1-15(13-35-14-29)6-7-16-10-18(11-17-8-9-28(2,3)37-24(16)17)25-27(34-5)23(32)21-20(36-25)12-19(30)26(33-4)22(21)31/h10-12,14-15,30-31H,6-9,13H2,1-5H3
• InChIKey: BMIYNOPDDLPHPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-8-yl]-2-methylbutyl formate
• IUPAC传统名: 4-[6-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2,2-dimethyl-3,4-dihydro-1-benzopyran-8-yl]-2-methylbutyl formate
• 别名: Dodonaflavonol

登记号

• CAS号: N

理论计算性质

• Acid pKa: 6.9116116
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 4.8939805
• LogD (pH = 7.4): 4.284694
• Log P: 4.9103723
• 摩尔折射率: 137.4511 cm^3
• 极化性: 52.405895 Å^3
• 极化表面积: 120.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder