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

• ChemBase编号: 213778
• 分子式: C18H16O5
• 平均质量: 312.31664
• 单一同位素质量: 312.09977361
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OC(C(=O)C)C)c(ccc3)C
• Canonical SMILES: CC(=O)C(Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1C)C
• InChI: InChI=1S/C18H16O5/c1-9-5-4-6-13-17(21)16-14(20)7-12(22-11(3)10(2)19)8-15(16)23-18(9)13/h4-8,11,20H,1-3H3
• InChIKey: REGVOEBDZBNXHW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269688
• PubChem CID: 6221829

理论计算性质

• 摩尔折射率: 84.4312 cm^3
• 极化性: 32.48016 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.517556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0381565
• LogD (pH = 7.4): 4.0349245
• Log P: 4.038198

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds