4-[(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]benzoic acid

• ChemBase编号: 227790
• 分子式: C28H28O8
• 平均质量: 492.51712
• 单一同位素质量: 492.17841786
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(CC(=O)O2)c1ccc(C(=O)O)cc1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C28H28O8/c1-16-6-5-9-20(29)8-4-2-3-7-19-14-22-25(26(31)24(19)28(34)35-16)21(15-23(30)36-22)17-10-12-18(13-11-17)27(32)33/h3,7,10-14,16,21,31H,2,4-6,8-9,15H2,1H3,(H,32,33)/b7-3+
• InChIKey: PXLRZTWYETUUBN-XVNBXDOJSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(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]benzoic acid
• IUPAC传统名: 4-[(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]benzoic acid

登记号

• PubChem SID: 164283700
• PubChem CID: 71754910

理论计算性质

• Acid pKa: 4.0665646
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.2232165
• LogD (pH = 7.4): 2.5367813
• Log P: 5.6690607
• 摩尔折射率: 132.6557 cm^3
• 极化性: 50.447487 Å^3
• 极化表面积: 127.2 Å^2
• 可自由旋转的化学键: 2
• 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