6'-ethyl-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one

• ChemBase编号: 208304
• 分子式: C19H22O3
• 平均质量: 298.37618
• 单一同位素质量: 298.15689456
• SMILES: c12c(c(cc(=O)o1)CC)cc1c(c2)OC2(CC1)CCCCC2
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CCC3(Oc1c2)CCCCC3
• InChI: InChI=1S/C19H22O3/c1-2-13-11-18(20)21-17-12-16-14(10-15(13)17)6-9-19(22-16)7-4-3-5-8-19/h10-12H,2-9H2,1H3
• InChIKey: MOQCGYZMQBOMLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6'-ethyl-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one
• IUPAC传统名: 6'-ethyl-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one

登记号

• PubChem SID: 164264214
• PubChem CID: 1783403

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.577148
• LogD (pH = 7.4): 4.577148
• Log P: 4.577148
• 摩尔折射率: 85.7092 cm^3
• 极化性: 33.25102 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds