3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoic acid

• ChemBase编号: 193748
• 分子式: C24H30O5
• 平均质量: 398.492
• 单一同位素质量: 398.20932406
• SMILES: C1(=C(C)C)[C@@H]([C@@](COc2cc3oc(=O)ccc3cc2)([C@H](CC1)C)C)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@H]1C(=C(C)C)CC[C@@H]([C@]1(C)COc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C24H30O5/c1-15(2)19-9-5-16(3)24(4,20(19)10-11-22(25)26)14-28-18-8-6-17-7-12-23(27)29-21(17)13-18/h6-8,12-13,16,20H,5,9-11,14H2,1-4H3,(H,25,26)/t16-,20-,24-/m0/s1
• InChIKey: CVWWNYPTZYQCSE-YFBXQHAESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoic acid
• IUPAC传统名: 3-[(1S,2S,3S)-2,3-dimethyl-2-{[(2-oxochromen-7-yl)oxy]methyl}-6-(propan-2-ylidene)cyclohexyl]propanoic acid

登记号

• PubChem SID: 164249658
• PubChem CID: 7082474

理论计算性质

• Acid pKa: 4.4932647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7840574
• LogD (pH = 7.4): 2.0158563
• Log P: 4.830276
• 摩尔折射率: 112.4011 cm^3
• 极化性: 43.538963 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds