4',6',7',8',9',10'-hexahydro-3'H-1',11'-dioxaspiro[cyclohexane-1,2'-tetraphene]-10'-one

• ChemBase编号: 210723
• 分子式: C21H24O3
• 平均质量: 324.41346
• 单一同位素质量: 324.17254463
• SMILES: c12c3c(oc(=O)c1CCCC2)cc1OC2(CCc1c3)CCCCC2
• Canonical SMILES: O=c1oc2cc3OC4(CCCCC4)CCc3cc2c2c1CCCC2
• InChI: InChI=1S/C21H24O3/c22-20-16-7-3-2-6-15(16)17-12-14-8-11-21(9-4-1-5-10-21)24-18(14)13-19(17)23-20/h12-13H,1-11H2
• InChIKey: QPFQBBHLYAYWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4',6',7',8',9',10'-hexahydro-3'H-1',11'-dioxaspiro[cyclohexane-1,2'-tetraphene]-10'-one
• IUPAC传统名: 3',4',6',7',8',9'-hexahydro-1',11'-dioxaspiro[cyclohexane-1,2'-tetraphene]-10'-one

登记号

• PubChem SID: 164266633
• PubChem CID: 1793853

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9535413
• LogD (pH = 7.4): 4.9535413
• Log P: 4.9535413
• 摩尔折射率: 92.8651 cm^3
• 极化性: 36.20557 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 0
• 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