2-{2-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy}acetic acid

• ChemBase编号: 227276
• 分子式: C29H30O9
• 平均质量: 522.5431
• 单一同位素质量: 522.18898254
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1c(OCC(=O)O)cccc1)CC(=O)O2)C
• Canonical SMILES: OC(=O)COc1ccccc1C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C29H30O9/c1-17-8-7-11-19(30)10-4-2-3-9-18-14-23-27(28(34)26(18)29(35)37-17)21(15-25(33)38-23)20-12-5-6-13-22(20)36-16-24(31)32/h3,5-6,9,12-14,17,21,34H,2,4,7-8,10-11,15-16H2,1H3,(H,31,32)/b9-3+
• InChIKey: WGDQYZNWTBNEKJ-YCRREMRBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy}acetic acid
• IUPAC传统名: 2-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxyacetic acid

登记号

• PubChem SID: 164283186
• PubChem CID: 71754406

理论计算性质

• Acid pKa: 2.9594862
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.832274
• LogD (pH = 7.4): 1.8399292
• Log P: 5.3317895
• 摩尔折射率: 137.9473 cm^3
• 极化性: 53.016273 Å^3
• 极化表面积: 136.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds