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]-2,6-dimethoxyphenyl acetate

• ChemBase编号: 226842
• 分子式: C31H34O10
• 平均质量: 566.59566
• 单一同位素质量: 566.21519729
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc(c(c(c1)OC)OC(=O)C)OC)CC(=O)O2)C
• Canonical SMILES: COc1cc(cc(c1OC(=O)C)OC)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C31H34O10/c1-17-9-8-12-21(33)11-7-5-6-10-19-13-23-28(29(35)27(19)31(36)39-17)22(16-26(34)41-23)20-14-24(37-3)30(40-18(2)32)25(15-20)38-4/h6,10,13-15,17,22,35H,5,7-9,11-12,16H2,1-4H3/b10-6+
• InChIKey: ATXCKYMOZFOLIG-UXBLZVDNSA-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]-2,6-dimethoxyphenyl acetate
• 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]-2,6-dimethoxyphenyl acetate

登记号

• PubChem SID: 164282752
• PubChem CID: 71753991

理论计算性质

• Acid pKa: 8.926149
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.3032346
• LogD (pH = 7.4): 5.290767
• Log P: 5.303396
• 摩尔折射率: 149.4583 cm^3
• 极化性: 57.61837 Å^3
• 极化表面积: 134.66 Å^2
• 可自由旋转的化学键: 5
• 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