(12E)-20-(furan-2-yl)-22-hydroxy-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: 227059
• 分子式: C25H26O7
• 平均质量: 438.46974
• 单一同位素质量: 438.16785317
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1occc1)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1ccco1
• InChI: InChI=1S/C25H26O7/c1-15-7-5-10-17(26)9-4-2-3-8-16-13-20-23(24(28)22(16)25(29)31-15)18(14-21(27)32-20)19-11-6-12-30-19/h3,6,8,11-13,15,18,28H,2,4-5,7,9-10,14H2,1H3/b8-3+
• InChIKey: RWCVMLCYBFWAQS-FPYGCLRLSA-N

名称和登记号

名称

• IUPAC标准名: (12E)-20-(furan-2-yl)-22-hydroxy-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)-20-(furan-2-yl)-22-hydroxy-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: 164282969
• PubChem CID: 71754197

理论计算性质

• Acid pKa: 8.907995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9936023
• LogD (pH = 7.4): 4.9806113
• Log P: 4.9937706
• 摩尔折射率: 117.8674 cm^3
• 极化性: 44.984066 Å^3
• 极化表面积: 103.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds