14-methyl-11-phenyl-8,13,15-trioxatetracyclo[8.5.0.02,7.012,14]pentadeca-1(10),2,4,6-tetraen-9-one

• ChemBase编号: 173679
• 分子式: C19H14O4
• 平均质量: 306.31206
• 单一同位素质量: 306.08920893
• SMILES: c1ccc2c(c1)c1c(c(=O)o2)C(C2C(O1)(O2)C)c1ccccc1
• Canonical SMILES: O=c1oc2ccccc2c2c1C(c1ccccc1)C1C(O2)(O1)C
• InChI: InChI=1S/C19H14O4/c1-19-17(23-19)14(11-7-3-2-4-8-11)15-16(22-19)12-9-5-6-10-13(12)21-18(15)20/h2-10,14,17H,1H3
• InChIKey: UWQGTFVNMFSCJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-methyl-11-phenyl-8,13,15-trioxatetracyclo[8.5.0.0^2,^7.0^1^2,^1^4]pentadeca-1(10),2,4,6-tetraen-9-one
• IUPAC传统名: 14-methyl-11-phenyl-8,13,15-trioxatetracyclo[8.5.0.0^2,^7.0^1^2,^1^4]pentadeca-1(10),2,4,6-tetraen-9-one
• 别名: rac-2-Methyl-2,3-epoxy-4-phenyl-4H-pyrano[3,2-c]benzopyran-5-one

登记号

• CAS号: 1217816-92-6
• PubChem SID: 164229589
• PubChem CID: 14622174

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.978642
• LogD (pH = 7.4): 2.978642
• Log P: 2.978642
• 摩尔折射率: 83.8883 cm^3
• 极化性: 32.575356 Å^3
• 极化表面积: 48.06 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid

详细说明

Toronto Research Chemicals - M304400

Intermediate in the preparation of Warfarin metabolites