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

• ChemBase编号: 228147
• 分子式: C29H26O7
• 平均质量: 486.51254
• 单一同位素质量: 486.16785317
• SMILES: c12c(c3c(OC(=O)CC3c3ccc(OCC(C)C)cc3)cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C29H26O7/c1-16(2)14-34-20-10-6-17(7-11-20)21-12-25(31)36-24-13-23(30)27-28(32)22(15-35-29(27)26(21)24)18-4-8-19(33-3)9-5-18/h4-11,13,15-16,21,30H,12,14H2,1-3H3
• InChIKey: OGUMTHYLLNJXII-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284057
• PubChem CID: 71755264

理论计算性质

• Acid pKa: 8.0563545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.945516
• LogD (pH = 7.4): 5.860927
• Log P: 5.9467106
• 摩尔折射率: 133.4326 cm^3
• 极化性: 51.568047 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 6
• 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