(12E)-20-(2H-1,3-benzodioxol-5-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: 226512
• 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(c1cc3c(OCO3)cc1)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H28O8/c1-16-6-5-9-19(29)8-4-2-3-7-18-13-23-26(27(31)25(18)28(32)35-16)20(14-24(30)36-23)17-10-11-21-22(12-17)34-15-33-21/h3,7,10-13,16,20,31H,2,4-6,8-9,14-15H2,1H3/b7-3+
• InChIKey: CINYCWKQJMPHMI-XVNBXDOJSA-N

名称和登记号

名称

• IUPAC标准名: (12E)-20-(2H-1,3-benzodioxol-5-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-(2H-1,3-benzodioxol-5-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: 164282422
• PubChem CID: 71753677

理论计算性质

• Acid pKa: 8.926164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.6345496
• LogD (pH = 7.4): 5.6220827
• Log P: 5.6347113
• 摩尔折射率: 131.1664 cm^3
• 极化性: 50.583843 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 1
• 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