(12E)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

• ChemBase编号: 226453
• 分子式: C30H34O9
• 平均质量: 538.58556
• 单一同位素质量: 538.22028267
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc(c(c(c1)OC)OC)OC)CC(=O)O2)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C30H34O9/c1-17-9-8-12-20(31)11-7-5-6-10-18-13-22-27(28(33)26(18)30(34)38-17)21(16-25(32)39-22)19-14-23(35-2)29(37-4)24(15-19)36-3/h6,10,13-15,17,21,33H,5,7-9,11-12,16H2,1-4H3/b10-6+
• InChIKey: QMLCJALFRIQKMK-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: (12E)-22-hydroxy-4-methyl-20-(3,4,5-trimethoxyphenyl)-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-4-methyl-20-(3,4,5-trimethoxyphenyl)-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: 164282363
• PubChem CID: 71753618

理论计算性质

• Acid pKa: 8.926149
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.5383024
• LogD (pH = 7.4): 5.525835
• Log P: 5.538464
• 摩尔折射率: 144.7891 cm^3
• 极化性: 55.68038 Å^3
• 极化表面积: 117.59 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