(12E)-22-hydroxy-20-(3-hydroxyphenyl)-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: 226916
• 分子式: C27H28O7
• 平均质量: 464.50702
• 单一同位素质量: 464.18350324
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc(O)ccc1)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1cccc(c1)O
• InChI: InChI=1S/C27H28O7/c1-16-7-5-11-19(28)10-4-2-3-8-18-14-22-25(26(31)24(18)27(32)33-16)21(15-23(30)34-22)17-9-6-12-20(29)13-17/h3,6,8-9,12-14,16,21,29,31H,2,4-5,7,10-11,15H2,1H3/b8-3+
• InChIKey: YMBWRXAYJBJLRR-FPYGCLRLSA-N

名称和登记号

名称

• IUPAC标准名: (12E)-22-hydroxy-20-(3-hydroxyphenyl)-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-hydroxyphenyl)-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: 164282826
• PubChem CID: 71754061

理论计算性质

• Acid pKa: 8.80966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.707701
• LogD (pH = 7.4): 5.691347
• Log P: 5.7079124
• 摩尔折射率: 127.3804 cm^3
• 极化性: 48.700237 Å^3
• 极化表面积: 110.13 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