(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 306311
• 分子式: C25H28O7
• 平均质量: 440.48562
• 单一同位素质量: 440.18350324
• SMILES: c1(cc(c2c(c1C[C@H](C(=C)C)CC=C(C)C)O[C@@H]([C@H](C2=O)O)c1ccc(cc1O)O)O)O
• Canonical SMILES: CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H]([C@H](C2=O)O)c1ccc(cc1O)O)O)C
• InChI: InChI=1S/C25H28O7/c1-12(2)5-6-14(13(3)4)9-17-19(28)11-20(29)21-22(30)23(31)25(32-24(17)21)16-8-7-15(26)10-18(16)27/h5,7-8,10-11,14,23,25-29,31H,3,6,9H2,1-2,4H3/t14-,23+,25-/m1/s1
• InChIKey: ZJRPDIPXWGIHRB-HVVPNVAPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: (2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-2,3-dihydro-1-benzopyran-4-one
• 别名: Kushenol X

登记号

• CAS号: 254886-77-6

理论计算性质

• Acid pKa: 7.9954286
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 5.103673
• LogD (pH = 7.4): 5.004987
• Log P: 5.1050496
• 摩尔折射率: 121.5294 cm^3
• 极化性: 46.354233 Å^3
• 极化表面积: 127.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder