9-ethyl-8-(1-hydroxyethyl)-4-methyl-2H-furo[2,3-h]chromen-2-one

• ChemBase编号: 188911
• 分子式: C16H16O4
• 平均质量: 272.29584
• 单一同位素质量: 272.10485899
• SMILES: c1(c2c3c(c(cc(=O)o3)C)ccc2oc1C(O)C)CC
• Canonical SMILES: CCc1c(oc2c1c1oc(=O)cc(c1cc2)C)C(O)C
• InChI: InChI=1S/C16H16O4/c1-4-10-14-12(19-15(10)9(3)17)6-5-11-8(2)7-13(18)20-16(11)14/h5-7,9,17H,4H2,1-3H3
• InChIKey: DOWHMLVFWNWAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-8-(1-hydroxyethyl)-4-methyl-2H-furo[2,3-h]chromen-2-one
• IUPAC传统名: 9-ethyl-8-(1-hydroxyethyl)-4-methylfuro[2,3-h]chromen-2-one

登记号

• PubChem SID: 164244821
• PubChem CID: 5147385

理论计算性质

• Acid pKa: 13.686113
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.769094
• LogD (pH = 7.4): 2.7690938
• Log P: 2.769094
• 摩尔折射率: 75.4261 cm^3
• 极化性: 29.818933 Å^3
• 极化表面积: 59.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds