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

• ChemBase编号: 227892
• 分子式: C27H20O8
• 平均质量: 472.4429
• 单一同位素质量: 472.1158176
• SMILES: c12c(c3C(c4cc5c(OCCO5)cc4)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H20O8/c1-31-16-5-2-14(3-6-16)18-13-34-27-24-17(15-4-7-20-21(10-15)33-9-8-32-20)11-23(29)35-22(24)12-19(28)25(27)26(18)30/h2-7,10,12-13,17,28H,8-9,11H2,1H3
• InChIKey: LBLVPNZBQHJRGF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283802
• PubChem CID: 71755011

理论计算性质

• Acid pKa: 8.056354
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.3720164
• LogD (pH = 7.4): 4.2874274
• Log P: 4.373211
• 摩尔折射率: 124.1826 cm^3
• 极化性: 47.86919 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds