5-hydroxy-10-[3-methoxy-4-(2-methylpropoxy)phenyl]-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase编号: 227784
• 分子式: C30H28O8
• 平均质量: 516.53852
• 单一同位素质量: 516.17841786
• SMILES: c12c(c3C(c4cc(c(OCC(C)C)cc4)OC)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC(C)C)C1CC(=O)Oc2c1c1occ(c(=O)c1c(c2)O)c1ccc(cc1)OC
• InChI: InChI=1S/C30H28O8/c1-16(2)14-36-23-10-7-18(11-24(23)35-4)20-12-26(32)38-25-13-22(31)28-29(33)21(15-37-30(28)27(20)25)17-5-8-19(34-3)9-6-17/h5-11,13,15-16,20,31H,12,14H2,1-4H3
• InChIKey: ICHRHVSPYKSFKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-10-[3-methoxy-4-(2-methylpropoxy)phenyl]-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC传统名: 5-hydroxy-10-[3-methoxy-4-(2-methylpropoxy)phenyl]-3-(4-methoxyphenyl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

登记号

• PubChem SID: 164283694
• PubChem CID: 71754904

理论计算性质

• Acid pKa: 8.056354
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 5.7878447
• LogD (pH = 7.4): 5.7032557
• Log P: 5.789039
• 摩尔折射率: 139.8958 cm^3
• 极化性: 54.098785 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7
• 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