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

• ChemBase编号: 226844
• 分子式: C31H36O7
• 平均质量: 520.61334
• 单一同位素质量: 520.24610349
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1cc(OCC(C)C)ccc1)CC(=O)O2)C
• Canonical SMILES: CC(COc1cccc(c1)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C)C
• InChI: InChI=1S/C31H36O7/c1-19(2)18-36-24-14-8-11-21(15-24)25-17-27(33)38-26-16-22-10-5-4-6-12-23(32)13-7-9-20(3)37-31(35)28(22)30(34)29(25)26/h5,8,10-11,14-16,19-20,25,34H,4,6-7,9,12-13,17-18H2,1-3H3/b10-5+
• InChIKey: DKBSFNHIVVOEDX-BJMVGYQFSA-N

名称和登记号

名称

• IUPAC标准名: (12E)-22-hydroxy-4-methyl-20-[3-(2-methylpropoxy)phenyl]-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-(2-methylpropoxy)phenyl]-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: 164282754
• PubChem CID: 71753993

理论计算性质

• Acid pKa: 8.926164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 7.097948
• LogD (pH = 7.4): 7.085481
• Log P: 7.0981097
• 摩尔折射率: 145.6069 cm^3
• 极化性: 56.12341 Å^3
• 极化表面积: 99.13 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