9-hydroxy-2,2-dimethyl-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-5,10-dione

• ChemBase编号: 305265
• 分子式: C15H14O4
• 平均质量: 258.26926
• 单一同位素质量: 258.08920893
• SMILES: c1cc(c2c(c1)C(=O)C1=C(C2=O)OC(CC1)(C)C)O
• Canonical SMILES: O=C1C2=C(OC(CC2)(C)C)C(=O)c2c1cccc2O
• InChI: InChI=1S/C15H14O4/c1-15(2)7-6-9-12(17)8-4-3-5-10(16)11(8)13(18)14(9)19-15/h3-5,16H,6-7H2,1-2H3
• InChIKey: MYROJYNCTNKRCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-2,2-dimethyl-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-5,10-dione
• IUPAC传统名: 9-hydroxy-2,2-dimethyl-3H,4H-naphtho[2,3-b]pyran-5,10-dione
• 别名: Dihydro-alpha-caryopterone; 9-Hydroxy-alpha-lapachone

登记号

• CAS号: 22333-58-0

理论计算性质

• Acid pKa: 8.076092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4975185
• LogD (pH = 7.4): 2.4163167
• Log P: 2.4986603
• 摩尔折射率: 71.1662 cm^3
• 极化性: 26.621403 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder