(12E)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)phenyl]-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: 226706
• 分子式: C32H38O8
• 平均质量: 550.63932
• 单一同位素质量: 550.25666818
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1c(OCC(C)C)c(OC)ccc1)CC(=O)O2)C
• Canonical SMILES: COc1cccc(c1OCC(C)C)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C32H38O8/c1-19(2)18-38-31-23(14-9-15-25(31)37-4)24-17-27(34)40-26-16-21-11-6-5-7-12-22(33)13-8-10-20(3)39-32(36)28(21)30(35)29(24)26/h6,9,11,14-16,19-20,24,35H,5,7-8,10,12-13,17-18H2,1-4H3/b11-6+
• InChIKey: VFBNSYXOFDDVHW-IZZDOVSWSA-N

名称和登记号

名称

• IUPAC标准名: (12E)-22-hydroxy-20-[3-methoxy-2-(2-methylpropoxy)phenyl]-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-methoxy-2-(2-methylpropoxy)phenyl]-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: 164282616
• PubChem CID: 71753860

理论计算性质

• Acid pKa: 8.925296
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 6.9402766
• LogD (pH = 7.4): 6.927785
• Log P: 6.9404383
• 摩尔折射率: 152.0701 cm^3
• 极化性: 58.653408 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 5
• 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