4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.02,7]trideca-1(13),6,9,11-tetraene-3,5-dione

• ChemBase编号: 130106
• 分子式: C18H16O7
• 平均质量: 344.31544
• 单一同位素质量: 344.08960285
• SMILES: Cc1c(c(c2c(c1O)C1(C(=CC(=O)C(C1=O)C(=O)C)O2)C)C(=O)C)O
• Canonical SMILES: CC(=O)C1C(=O)C=C2C(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/h5,11,22-23H,1-4H3
• InChIKey: CUCUKLJLRRAKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,10-diacetyl-11,13-dihydroxy-2,12-dimethyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(13),6,9,11-tetraene-3,5-dione
• IUPAC传统名: 7-hydroxy-(S)-usnate
• 别名: usneine; usninic acie; usniacin; Usnic acid

登记号

• CAS号: 125-46-2
• PubChem SID: 162224391
• PubChem CID: 5646
• CHEMBL: 242022
• Chemspider ID: 5444
• 维基百科标题: Usnic_acid

理论计算性质

• Acid pKa: 3.6442661
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7202283
• LogD (pH = 7.4): 0.07327041
• Log P: 2.3895414
• 摩尔折射率: 88.5472 cm^3
• 极化性: 32.931072 Å^3
• 极化表面积: 117.97 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

• 熔点: 204 °C