2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetic acid

• ChemBase编号: 59770
• 分子式: C20H22O5
• 平均质量: 342.38568
• 单一同位素质量: 342.1467238
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C20H22O5/c1-12-14-9-13-5-8-20(6-3-2-4-7-20)25-16(13)11-17(14)24-19(23)15(12)10-18(21)22/h9,11H,2-8,10H2,1H3,(H,21,22)
• InChIKey: DNRIWPCBIREDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetic acid
• IUPAC传统名: 6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-ylacetic acid
• 别名: (6'-Methyl-8'-oxo-3',4'-dihydro-8'H-spiro[cyclohex ane-1,2'-pyrano[3,2-g]chromen]-7'-yl)acetic acid; 2-(6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromen]-7'-yl)acetic acid

登记号

• MDL号: MFCD06768838
• PubChem SID: 162064533
• PubChem CID: 4967259

理论计算性质

• Acid pKa: 3.6250565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7812762
• LogD (pH = 7.4): 0.31832597
• Log P: 3.6524568
• 摩尔折射率: 91.7317 cm^3
• 极化性: 35.629784 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds