7-hydroxy-3-[(7-hydroxy-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-yl)(2-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-2,4-dione

• ChemBase编号: 181156
• 分子式: C25H16O9
• 平均质量: 460.38914
• 单一同位素质量: 460.07943209
• SMILES: C1(C(=O)Oc2c(C1=O)ccc(c2)O)C(C1C(=O)Oc2c(C1=O)ccc(c2)O)c1c(O)cccc1
• Canonical SMILES: Oc1ccc2c(c1)OC(=O)C(C2=O)C(C1C(=O)Oc2c(C1=O)ccc(c2)O)c1ccccc1O
• InChI: InChI=1S/C25H16O9/c26-11-5-7-14-17(9-11)33-24(31)20(22(14)29)19(13-3-1-2-4-16(13)28)21-23(30)15-8-6-12(27)10-18(15)34-25(21)32/h1-10,19-21,26-28H
• InChIKey: VSVOKBSLZNMNRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-3-[(7-hydroxy-2,4-dioxo-3,4-dihydro-2H-1-benzopyran-3-yl)(2-hydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-2,4-dione
• IUPAC传统名: 7-hydroxy-3-[(7-hydroxy-2,4-dioxo-3H-1-benzopyran-3-yl)(2-hydroxyphenyl)methyl]-3H-1-benzopyran-2,4-dione

登记号

• PubChem SID: 164237066
• PubChem CID: 3720604

理论计算性质

• Acid pKa: 2.0194805
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.51923376
• LogD (pH = 7.4): -0.6345806
• Log P: 3.195262
• 摩尔折射率: 115.9193 cm^3
• 极化性: 44.470566 Å^3
• 极化表面积: 147.43 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: Rare Derivatives of Natural Compounds