(2S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5-hydroxy-2,7-dimethyl-2H-chromene-6-carboxylic acid

• ChemBase编号: 305378
• 分子式: C23H30O4
• 平均质量: 370.4819
• 单一同位素质量: 370.21440944
• SMILES: c1(c(cc2c(c1O)C=C[C@@](O2)(CC/C=C(/CCC=C(C)C)\C)C)C)C(=O)O
• Canonical SMILES: C/C(=C\CC[C@@]1(C)C=Cc2c(O1)cc(c(c2O)C(=O)O)C)/CCC=C(C)C
• InChI: InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/b16-10+/t23-/m0/s1
• InChIKey: UYLFTJMQPWWDCW-MVLVPLOLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5-hydroxy-2,7-dimethyl-2H-chromene-6-carboxylic acid
• IUPAC传统名: (2S)-2-[(3E)-4,8-dimethylnona-3,7-dien-1-yl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
• 别名: (+)-Daurichromenic acid ?; Daurichromenic acid

登记号

• CAS号: 82003-90-5

理论计算性质

• Acid pKa: 2.9100611
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.244888
• LogD (pH = 7.4): 3.3043451
• Log P: 6.7886906
• 摩尔折射率: 112.2579 cm^3
• 极化性: 41.944744 Å^3
• 极化表面积: 66.76 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: Powder