5-hydroxy-10-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase编号: 227571
• 分子式: C28H22O9
• 平均质量: 502.46888
• 单一同位素质量: 502.12638228
• SMILES: c12c(c3C(c4cc5c(c(c4)OC)OCCO5)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cc(OC)c2c(c1)OCCO2
• InChI: InChI=1S/C28H22O9/c1-32-16-5-3-14(4-6-16)18-13-36-28-24-17(11-23(30)37-20(24)12-19(29)25(28)26(18)31)15-9-21(33-2)27-22(10-15)34-7-8-35-27/h3-6,9-10,12-13,17,29H,7-8,11H2,1-2H3
• InChIKey: VBBWWBHXKKTQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-10-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC传统名: 5-hydroxy-10-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)-9H,10H-pyrano[2,3-h]chromene-4,8-dione

登记号

• PubChem SID: 164283481
• PubChem CID: 71754699

理论计算性质

• Acid pKa: 8.056353
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.2143455
• LogD (pH = 7.4): 4.129756
• Log P: 4.21554
• 摩尔折射率: 130.6458 cm^3
• 极化性: 50.4107 Å^3
• 极化表面积: 109.75 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