7-{[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4-methyl-2H-chromen-2-one

• ChemBase编号: 174498
• 分子式: C23H22O8
• 平均质量: 426.41598
• 单一同位素质量: 426.13146766
• SMILES: [C@@H]12[C@@H](C([C@@H](OC1COC(O2)c1ccccc1)Oc1ccc2c(c1)oc(=O)cc2C)O)O
• Canonical SMILES: OC1[C@@H](OC2[C@@H]([C@@H]1O)OC(OC2)c1ccccc1)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H22O8/c1-12-9-18(24)29-16-10-14(7-8-15(12)16)28-23-20(26)19(25)21-17(30-23)11-27-22(31-21)13-5-3-2-4-6-13/h2-10,17,19-23,25-26H,11H2,1H3/t17?,19-,20?,21+,22?,23-/m1/s1
• InChIKey: KYMNNQAQSAIIPI-SODCAGCSSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[(6S,8R,8aR)-7,8-dihydroxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-4-methylchromen-2-one
• 别名: 4-Methylumbelliferyl 4,6-O-Benzylidene-β-D-galactopyranoside

登记号

• PubChem SID: 164230408
• PubChem CID: 71750679

理论计算性质

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.263467
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6762
• LogD (pH = 7.4): 2.6761942
• Log P: 2.6762002
• 摩尔折射率: 106.8395 cm^3
• 极化性: 42.62265 Å^3
• 极化表面积: 103.68 Å^2

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid