(2S,4S)-4-hydroxy-2-(3-methyl-2-oxobut-3-en-1-yl)-1,2,3,4-tetrahydronaphthalen-1-one

• ChemBase编号: 305417
• 分子式: C15H16O3
• 平均质量: 244.28574
• 单一同位素质量: 244.10994437
• SMILES: c1ccc2c(c1)[C@H](C[C@H](C2=O)CC(=O)C(=C)C)O
• Canonical SMILES: CC(=C)C(=O)C[C@@H]1C[C@H](O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H16O3/c1-9(2)13(16)7-10-8-14(17)11-5-3-4-6-12(11)15(10)18/h3-6,10,14,17H,1,7-8H2,2H3/t10-,14+/m1/s1
• InChIKey: RKEMHVVSNNNCMZ-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-hydroxy-2-(3-methyl-2-oxobut-3-en-1-yl)-1,2,3,4-tetrahydronaphthalen-1-one
• IUPAC传统名: (2S,4S)-4-hydroxy-2-(3-methyl-2-oxobut-3-en-1-yl)-3,4-dihydro-2H-naphthalen-1-one
• 别名: BBP01902

理论计算性质

• Acid pKa: 13.169694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1990957
• LogD (pH = 7.4): 2.199095
• Log P: 2.1990957
• 摩尔折射率: 69.239 cm^3
• 极化性: 26.667595 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil