methyl 2-({3-[(1-methoxy-1-oxopropan-2-yl)oxy]-9-oxo-9H-xanthen-1-yl}oxy)propanoate

• ChemBase编号: 210002
• 分子式: C21H20O8
• 平均质量: 400.3787
• 单一同位素质量: 400.1158176
• SMILES: c12c(=O)c3c(oc1cc(cc2OC(C(=O)OC)C)OC(C(=O)OC)C)cccc3
• Canonical SMILES: COC(=O)C(Oc1cc(OC(C(=O)OC)C)c2c(c1)oc1c(c2=O)cccc1)C
• InChI: InChI=1S/C21H20O8/c1-11(20(23)25-3)27-13-9-16(28-12(2)21(24)26-4)18-17(10-13)29-15-8-6-5-7-14(15)19(18)22/h5-12H,1-4H3
• InChIKey: RETDYBOPJHDCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({3-[(1-methoxy-1-oxopropan-2-yl)oxy]-9-oxo-9H-xanthen-1-yl}oxy)propanoate
• IUPAC传统名: methyl 2-({3-[(1-methoxy-1-oxopropan-2-yl)oxy]-9-oxoxanthen-1-yl}oxy)propanoate

登记号

• PubChem SID: 164265912
• PubChem CID: 4836136

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0295808
• LogD (pH = 7.4): 3.0295808
• Log P: 3.0295808
• 摩尔折射率: 100.4379 cm^3
• 极化性: 39.678425 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 8
• 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