(12E)-22-hydroxy-20-[4-methoxy-3-(propan-2-yloxy)phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase编号: 227115
• 分子式: C31H36O8
• 平均质量: 536.61274
• 单一同位素质量: 536.24101811
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc(OC(C)C)c(cc1)OC)CC(=O)O2)C
• Canonical SMILES: COc1ccc(cc1OC(C)C)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C31H36O8/c1-18(2)37-25-15-20(13-14-24(25)36-4)23-17-27(33)39-26-16-21-10-6-5-7-11-22(32)12-8-9-19(3)38-31(35)28(21)30(34)29(23)26/h6,10,13-16,18-19,23,34H,5,7-9,11-12,17H2,1-4H3/b10-6+
• InChIKey: JXICOOKDANHSCM-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: (12E)-22-hydroxy-20-[4-methoxy-3-(propan-2-yloxy)phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• IUPAC传统名: (12E)-22-hydroxy-20-(3-isopropoxy-4-methoxyphenyl)-4-methyl-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

登记号

• PubChem SID: 164283025
• PubChem CID: 71754252

理论计算性质

• Acid pKa: 8.926164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.4693565
• LogD (pH = 7.4): 6.4568896
• Log P: 6.469518
• 摩尔折射率: 147.4933 cm^3
• 极化性: 56.81548 Å^3
• 极化表面积: 108.36 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