(4S)-4,9-dihydroxy-2,2-dimethyl-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-5,10-dione

• ChemBase编号: 305211
• 分子式: C15H14O5
• 平均质量: 274.26866
• 单一同位素质量: 274.08412355
• SMILES: c1cc(c2c(c1)C(=O)C1=C(C2=O)OC(C[C@@H]1O)(C)C)O
• Canonical SMILES: O[C@H]1CC(C)(C)OC2=C1C(=O)c1c(C2=O)c(O)ccc1
• InChI: InChI=1S/C15H14O5/c1-15(2)6-9(17)11-12(18)7-4-3-5-8(16)10(7)13(19)14(11)20-15/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1
• InChIKey: KGIQEUTUJPXAKQ-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4,9-dihydroxy-2,2-dimethyl-2H,3H,4H,5H,10H-naphtho[2,3-b]pyran-5,10-dione
• IUPAC传统名: (4S)-4,9-dihydroxy-2,2-dimethyl-3H,4H-naphtho[2,3-b]pyran-5,10-dione
• 别名: 4,9-Dihydroxy-alpha-lapachone

登记号

• CAS号: 56473-67-7

理论计算性质

• Acid pKa: 8.063017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1938785
• LogD (pH = 7.4): 1.1104306
• Log P: 1.1950552
• 摩尔折射率: 72.6381 cm^3
• 极化性: 27.27472 Å^3
• 极化表面积: 83.83 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