methyl 4-{5-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzoate

• ChemBase编号: 227771
• 分子式: C33H32O9
• 平均质量: 572.60178
• 单一同位素质量: 572.2046326
• SMILES: c12C(=O)OC(CCCC(=O)CCC/C=C/c2cc2c(c1O)C(c1oc(cc1)c1ccc(C(=O)OC)cc1)CC(=O)O2)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(o1)C1CC(=O)Oc2c1c(O)c1c(c2)/C=C/CCCC(=O)CCCC(OC1=O)C
• InChI: InChI=1S/C33H32O9/c1-19-7-6-10-23(34)9-5-3-4-8-22-17-27-30(31(36)29(22)33(38)40-19)24(18-28(35)42-27)26-16-15-25(41-26)20-11-13-21(14-12-20)32(37)39-2/h4,8,11-17,19,24,36H,3,5-7,9-10,18H2,1-2H3/b8-4+
• InChIKey: QZUUVFAQWFIIJB-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzoate
• IUPAC传统名: methyl 4-{5-[(12E)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.0^1^6,^2^1]docosa-1(22),12,14,16(21)-tetraen-20-yl]furan-2-yl}benzoate

登记号

• PubChem SID: 164283681
• PubChem CID: 71754891

理论计算性质

• Acid pKa: 8.907991
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 6.564306
• LogD (pH = 7.4): 6.551315
• Log P: 6.564474
• 摩尔折射率: 154.9064 cm^3
• 极化性: 60.327072 Å^3
• 极化表面积: 129.34 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