3-methyl-1-[(3-methylbut-2-en-1-yl)oxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 187064
• 分子式: C19H22O3
• 平均质量: 298.37618
• 单一同位素质量: 298.15689456
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC=C(C)C)C
• Canonical SMILES: CC(=CCOc1cc(C)cc2c1c1CCCCc1c(=O)o2)C
• InChI: InChI=1S/C19H22O3/c1-12(2)8-9-21-16-10-13(3)11-17-18(16)14-6-4-5-7-15(14)19(20)22-17/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: HWFBCUOZJZGDAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methylbut-2-en-1-yl)oxy]-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 3-methyl-1-[(3-methylbut-2-en-1-yl)oxy]-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

登记号

• PubChem SID: 164242974
• PubChem CID: 705659

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.6207123
• LogD (pH = 7.4): 4.6207123
• Log P: 4.6207123
• 摩尔折射率: 88.2101 cm^3
• 极化性: 33.74406 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds