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

• ChemBase编号: 186621
• 分子式: C17H18O3
• 平均质量: 270.32302
• 单一同位素质量: 270.12559444
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=C)C)cc3)CCCC2
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C17H18O3/c1-11(2)10-19-12-7-8-14-13-5-3-4-6-15(13)17(18)20-16(14)9-12/h7-9H,1,3-6,10H2,2H3
• InChIKey: DLVFLXAILXHLAT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242531
• PubChem CID: 3744106

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.720656
• LogD (pH = 7.4): 3.720656
• Log P: 3.720656
• 摩尔折射率: 77.4954 cm^3
• 极化性: 30.133429 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