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

• ChemBase编号: 226903
• 分子式: C31H36O6
• 平均质量: 504.61394
• 单一同位素质量: 504.25118887
• SMILES: c12C(=O)O[C@H](CCCC(=O)CCC/C=C/c2cc2c(c1OC)C(CC(=O)O2)c1ccc(cc1)C(C)C)C
• Canonical SMILES: COc1c2C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/c2cc2c1C(CC(=O)O2)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C31H36O6/c1-19(2)21-13-15-22(16-14-21)25-18-27(33)37-26-17-23-10-6-5-7-11-24(32)12-8-9-20(3)36-31(34)28(23)30(35-4)29(25)26/h6,10,13-17,19-20,25H,5,7-9,11-12,18H2,1-4H3/b10-6+/t20-,25?/m0/s1
• InChIKey: CUINMXKTEOKVJJ-PHRVMANWSA-N

名称和登记号

名称

• IUPAC标准名: (4S,12E)-22-methoxy-4-methyl-20-[4-(propan-2-yl)phenyl]-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: (4S,12E)-20-(4-isopropylphenyl)-22-methoxy-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: 164282813
• PubChem CID: 71754050

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.752381
• LogD (pH = 7.4): 6.752381
• Log P: 6.752381
• 摩尔折射率: 144.0726 cm^3
• 极化性: 55.43381 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 3
• 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