4-[5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-4H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl acetate

• ChemBase编号: 227494
• 分子式: C29H24O10
• 平均质量: 532.49486
• 单一同位素质量: 532.13694697
• SMILES: c12c(c3C(c4cc(c(c(c4)OC)OC(=O)C)OC)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1cc(cc(c1OC(=O)C)OC)C1CC(=O)Oc2c1c1occ(c(=O)c1c(c2)O)c1ccc(cc1)OC
• InChI: InChI=1S/C29H24O10/c1-14(30)38-28-22(35-3)9-16(10-23(28)36-4)18-11-24(32)39-21-12-20(31)26-27(33)19(13-37-29(26)25(18)21)15-5-7-17(34-2)8-6-15/h5-10,12-13,18,31H,11H2,1-4H3
• InChIKey: YKVMYRXASNYIPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-4H,8H,9H,10H-pyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl acetate
• IUPAC传统名: 4-[5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9H,10H-pyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl acetate

登记号

• PubChem SID: 164283404
• PubChem CID: 71754625

理论计算性质

• Acid pKa: 8.056353
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.1508026
• LogD (pH = 7.4): 4.066213
• Log P: 4.151997
• 摩尔折射率: 137.284 cm^3
• 极化性: 53.068962 Å^3
• 极化表面积: 126.82 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