(12E)-20-(2,3-dihydro-1,4-benzodioxin-6-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: 226943
• 分子式: C29H30O8
• 平均质量: 506.5437
• 单一同位素质量: 506.19406792
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc3c(OCCO3)cc1)CC(=O)O2)C
• Canonical SMILES: O=C1CCC/C=C/c2cc3OC(=O)CC(c3c(c2C(=O)OC(CCC1)C)O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H30O8/c1-17-6-5-9-20(30)8-4-2-3-7-19-15-24-27(28(32)26(19)29(33)36-17)21(16-25(31)37-24)18-10-11-22-23(14-18)35-13-12-34-22/h3,7,10-11,14-15,17,21,32H,2,4-6,8-9,12-13,16H2,1H3/b7-3+
• InChIKey: HWYVELPEQJCQHO-XVNBXDOJSA-N

名称和登记号

名称

• IUPAC标准名: (12E)-20-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-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: 164282853
• PubChem CID: 71754088

理论计算性质

• Acid pKa: 8.926164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.524449
• LogD (pH = 7.4): 5.511982
• Log P: 5.52461
• 摩尔折射率: 136.3569 cm^3
• 极化性: 52.42139 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