12-methyl-2-phenyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxatetraphen-10-one

• ChemBase编号: 198729
• 分子式: C23H22O3
• 平均质量: 346.41898
• 单一同位素质量: 346.15689456
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OC(CC1)c1ccccc1
• Canonical SMILES: O=c1oc2c(C)c3OC(CCc3cc2c2c1CCCC2)c1ccccc1
• InChI: InChI=1S/C23H22O3/c1-14-21-16(11-12-20(25-21)15-7-3-2-4-8-15)13-19-17-9-5-6-10-18(17)23(24)26-22(14)19/h2-4,7-8,13,20H,5-6,9-12H2,1H3
• InChIKey: QUBZXOAQHHPLAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-methyl-2-phenyl-2,3,4,6,7,8,9,10-octahydro-1,11-dioxatetraphen-10-one
• IUPAC传统名: 12-methyl-2-phenyl-3,4,6,7,8,9-hexahydro-2H-1,11-dioxatetraphen-10-one

登记号

• PubChem SID: 164254639
• PubChem CID: 3809921

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.5281634
• LogD (pH = 7.4): 5.5281634
• Log P: 5.5281634
• 摩尔折射率: 101.2853 cm^3
• 极化性: 39.089527 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds