(2S)-5,7-dihydroxy-2-[5-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 305996
• 分子式: C25H26O6
• 平均质量: 422.47034
• 单一同位素质量: 422.17293855
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1c(c2c(cc1)OC(C=C2)(CCC=C(C)C)C)O)O)O
• Canonical SMILES: CC(=CCCC1(C)C=Cc2c(O1)ccc(c2O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O)C
• InChI: InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-20(31-25)7-6-16(24(17)29)21-13-19(28)23-18(27)11-15(26)12-22(23)30-21/h5-8,10-12,21,26-27,29H,4,9,13H2,1-3H3/t21-,25?/m0/s1
• InChIKey: PCZZLTRWCMPYNK-BWDMCYIDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5,7-dihydroxy-2-[5-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-2H-chromen-6-yl]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: (2S)-5,7-dihydroxy-2-[5-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)chromen-6-yl]-2,3-dihydro-1-benzopyran-4-one
• 别名: Sanggenon N

登记号

• CAS号: 92280-12-1

理论计算性质

• Acid pKa: 7.833205
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 5.4714017
• LogD (pH = 7.4): 5.3344
• Log P: 5.4733996
• 摩尔折射率: 119.4088 cm^3
• 极化性: 45.21576 Å^3
• 极化表面积: 96.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder