(3R)-8-methoxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-7,12-dione

• ChemBase编号: 173102
• 分子式: C20H18O3
• 平均质量: 306.35512
• 单一同位素质量: 306.12559444
• SMILES: c1ccc(c2c1C(=O)c1c(C2=O)ccc2c1CC[C@H](C2)C)OC
• Canonical SMILES: COc1cccc2c1C(=O)c1ccc3c(c1C2=O)CC[C@H](C3)C
• InChI: InChI=1S/C20H18O3/c1-11-6-8-13-12(10-11)7-9-15-17(13)19(21)14-4-3-5-16(23-2)18(14)20(15)22/h3-5,7,9,11H,6,8,10H2,1-2H3/t11-/m1/s1
• InChIKey: DMBWBXZSANBUDG-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-8-methoxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-7,12-dione
• IUPAC传统名: (3R)-8-methoxy-3-methyl-1,2,3,4-tetrahydrotetraphene-7,12-dione
• 别名: (R)-1,2,3,4-Tetrahydro-8-methoxy-3-methyltetraphene-7,12-dione; (R)-8-Methoxy-3-methyl-1,2,3,4-tetrahydrobenz[a]anthracene-7,12-dione

登记号

• PubChem SID: 164229012
• PubChem CID: 11255215

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.500308
• LogD (pH = 7.4): 4.500308
• Log P: 4.500308
• 摩尔折射率: 89.645 cm^3
• 极化性: 34.146687 Å^3
• 极化表面积: 43.37 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: Dichloromethane; Methanol
• 外观: Yellow Solid