6-hydroxy-9-methyl-3-[(2-methylpropoxy)methyl]-2-oxaspiro[4.5]dec-6-ene-1,8-dione

• ChemBase编号: 187250
• 分子式: C15H22O5
• 平均质量: 282.33218
• 单一同位素质量: 282.1467238
• SMILES: C12(C(=O)OC(C2)COCC(C)C)C(=CC(=O)C(C1)C)O
• Canonical SMILES: CC(COCC1OC(=O)C2(C1)CC(C)C(=O)C=C2O)C
• InChI: InChI=1S/C15H22O5/c1-9(2)7-19-8-11-6-15(14(18)20-11)5-10(3)12(16)4-13(15)17/h4,9-11,17H,5-8H2,1-3H3
• InChIKey: UAMDZKRTLUMYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-9-methyl-3-[(2-methylpropoxy)methyl]-2-oxaspiro[4.5]dec-6-ene-1,8-dione
• IUPAC传统名: 6-hydroxy-9-methyl-3-[(2-methylpropoxy)methyl]-2-oxaspiro[4.5]dec-6-ene-1,8-dione

登记号

• PubChem SID: 164243160
• PubChem CID: 3555355

理论计算性质

• Acid pKa: 6.8130226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0457525
• LogD (pH = 7.4): 1.3799214
• Log P: 2.066372
• 摩尔折射率: 74.0438 cm^3
• 极化性: 28.859722 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 100% Enol in DMSO
• 分类: Derivatives & analogs of Natural Compounds