(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-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: 306097
• 分子式: C25H28O5
• 平均质量: 408.48682
• 单一同位素质量: 408.193674
• SMILES: c1(cc(c2c(c1C[C@H](C(=C)C)CC=C(C)C)O[C@@H](CC2=O)c1c(cccc1)O)O)O
• Canonical SMILES: CC(=CC[C@@H](C(=C)C)Cc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1O)O)C
• InChI: InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3/t16-,23+/m1/s1
• InChIKey: OGBMVWVBHWHRGD-MWTRTKDXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-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: (2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-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 A

登记号

• CAS号: 99217-63-7

理论计算性质

• Acid pKa: 8.10508
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 6.1227036
• LogD (pH = 7.4): 6.044626
• Log P: 6.1237736
• 摩尔折射率: 118.2103 cm^3
• 极化性: 45.111454 Å^3
• 极化表面积: 86.99 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