(2S)-4,10-diacetyl-5,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.02,7]trideca-1(13),4,6,9,11-pentaen-3-one

• ChemBase编号: 304684
• 分子式: C18H16O7
• 平均质量: 344.31544
• 单一同位素质量: 344.08960285
• SMILES: c1(c(c(c2c(c1O)[C@]1(C(=CC(=C(C1=O)C(=O)C)O)O2)C)C(=O)C)O)C
• Canonical SMILES: CC(=O)C1=C(O)C=C2[C@](C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O
• InChI: InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m1/s1
• InChIKey: WEYVVCKOOFYHRW-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4,10-diacetyl-5,11,13-trihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(13),4,6,9,11-pentaen-3-one
• IUPAC传统名: usnic acid, (-)-
• 别名: Usnic acid

登记号

• CAS号: 7562-61-0

理论计算性质

• Acid pKa: 3.6184204
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.01018482
• LogD (pH = 7.4): -1.8953611
• Log P: 1.8766204
• 摩尔折射率: 90.6455 cm^3
• 极化性: 33.219097 Å^3
• 极化表面积: 121.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Yellow powder