6'-ethyl-10'-hydroxy-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one

• ChemBase编号: 59714
• 分子式: C19H22O4
• 平均质量: 314.37558
• 单一同位素质量: 314.15180918
• SMILES: c12c(c3c(cc1c(cc(=O)o2)CC)CCC1(O3)CCCCC1)O
• Canonical SMILES: CCc1cc(=O)oc2c1cc1CCC3(Oc1c2O)CCCCC3
• InChI: InChI=1S/C19H22O4/c1-2-12-11-15(20)22-18-14(12)10-13-6-9-19(7-4-3-5-8-19)23-17(13)16(18)21/h10-11,21H,2-9H2,1H3
• InChIKey: IJNURJXKTZAYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6'-ethyl-10'-hydroxy-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one
• IUPAC传统名: 6'-ethyl-10'-hydroxy-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-8'-one
• 别名: 6'-Ethyl-10'-hydroxy-3',4'-dihydro-8'H-spiro[cyclo hexane-1,2'-pyrano[3,2-g]chromen]-8'-one

登记号

• MDL号: MFCD08748146
• PubChem SID: 162064477
• PubChem CID: 17588406

理论计算性质

• Acid pKa: 10.759273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.92358
• LogD (pH = 7.4): 4.923394
• Log P: 4.9235826
• 摩尔折射率: 87.6901 cm^3
• 极化性: 33.864166 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 1
• 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