1-hydroxy-5-methoxy-3-[(3-oxobutan-2-yl)oxy]-9H-xanthen-9-one

• ChemBase编号: 214030
• 分子式: C18H16O6
• 平均质量: 328.31604
• 单一同位素质量: 328.09468823
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OC(C(=O)C)C)c(OC)ccc3
• Canonical SMILES: COc1cccc2c1oc1cc(OC(C(=O)C)C)cc(c1c2=O)O
• InChI: InChI=1S/C18H16O6/c1-9(19)10(2)23-11-7-13(20)16-15(8-11)24-18-12(17(16)21)5-4-6-14(18)22-3/h4-8,10,20H,1-3H3
• InChIKey: WFDOBTGMMVTVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-5-methoxy-3-[(3-oxobutan-2-yl)oxy]-9H-xanthen-9-one
• IUPAC传统名: 1-hydroxy-5-methoxy-3-[(3-oxobutan-2-yl)oxy]xanthen-9-one

登记号

• PubChem SID: 164269940
• PubChem CID: 6221881

理论计算性质

• Acid pKa: 9.507531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.367063
• LogD (pH = 7.4): 3.3637557
• Log P: 3.3671055
• 摩尔折射率: 85.8532 cm^3
• 极化性: 33.25695 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4
• 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