4-methyl-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 134344
• 分子式: C16H18O7
• 平均质量: 322.30992
• 单一同位素质量: 322.10525292
• SMILES: Cc1cc(=O)oc2c1ccc(c2)OC1C(C(C(C(O1)C)O)O)O
• Canonical SMILES: OC1C(OC(C(C1O)O)C)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C16H18O7/c1-7-5-12(17)23-11-6-9(3-4-10(7)11)22-16-15(20)14(19)13(18)8(2)21-16/h3-6,8,13-16,18-20H,1-2H3
• InChIKey: CQKHENXHLAUMBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 4-methyl-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-2-one
• 别名: 4-Methylumbelliferyl β-L-fucopyranoside; 4-Methylumbelliferyl β-L-fucoside; 4-Methylumbelliferyl α-L-rhamnopyranoside; 4-Methylumbelliferyl β-D-fucopyranoside; 4-Methylumbelliferyl β-D-fucoside

登记号

• CAS号: 106488-05-5; 55487-93-9; 72601-82-2
• EC号: 276-730-0; 259-666-8
• MDL号: MFCD00171591; MFCD00069854; MFCD00067660
• PubChem SID: 24897253; 162228620; 24896926; 24897018
• PubChem CID: 3573836

理论计算性质

• Acid pKa: 12.213621
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.55803066
• LogD (pH = 7.4): 0.5580241
• Log P: 0.5580308
• 摩尔折射率: 78.4122 cm^3
• 极化性: 31.199207 Å^3
• 极化表面积: 105.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• Empirical Formula (Hill Notation): C16H18O7