7-({3-[(4-hydroxy-4-methyl-5-oxooxolan-2-yl)methyl]-3-methyloxiran-2-yl}methoxy)-2H-chromen-2-one

• ChemBase编号: 304167
• 分子式: C19H20O7
• 平均质量: 360.3579
• 单一同位素质量: 360.12090298
• SMILES: c1c(cc2c(c1)ccc(=O)o2)OCC1C(CC2CC(C)(C(=O)O2)O)(C)O1
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OCC1OC1(C)CC1OC(=O)C(C1)(C)O
• InChI: InChI=1S/C19H20O7/c1-18(22)8-13(24-17(18)21)9-19(2)15(26-19)10-23-12-5-3-11-4-6-16(20)25-14(11)7-12/h3-7,13,15,22H,8-10H2,1-2H3
• InChIKey: UMYAEKVHXDURJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({3-[(4-hydroxy-4-methyl-5-oxooxolan-2-yl)methyl]-3-methyloxiran-2-yl}methoxy)-2H-chromen-2-one
• IUPAC传统名: 7-({3-[(4-hydroxy-4-methyl-5-oxooxolan-2-yl)methyl]-3-methyloxiran-2-yl}methoxy)chromen-2-one
• 别名: Clauslactone H; Excavatin M

登记号

• CAS号: 250293-31-3

理论计算性质

• Acid pKa: 12.502355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3939579
• LogD (pH = 7.4): 1.3939544
• Log P: 1.3939579
• 摩尔折射率: 90.1015 cm^3
• 极化性: 35.50199 Å^3
• 极化表面积: 94.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder