(5S)-3-acetyl-3-methyl-8-[(2-methylpropoxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione

• ChemBase编号: 186429
• 分子式: C15H22O6
• 平均质量: 298.33158
• 单一同位素质量: 298.14163842
• SMILES: [C@]12(C(=O)OC(C1)(C(=O)C)C)C(=O)OC(C2)COCC(C)C
• Canonical SMILES: CC(COCC1OC(=O)[C@]2(C1)CC(OC2=O)(C)C(=O)C)C
• InChI: InChI=1S/C15H22O6/c1-9(2)6-19-7-11-5-15(12(17)20-11)8-14(4,10(3)16)21-13(15)18/h9,11H,5-8H2,1-4H3/t11?,14?,15-/m0/s1
• InChIKey: NYCRPINFKBTAEY-KWCHVYNWSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-3-acetyl-3-methyl-8-[(2-methylpropoxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione
• IUPAC传统名: (5S)-3-acetyl-3-methyl-8-[(2-methylpropoxy)methyl]-2,7-dioxaspiro[4.4]nonane-1,6-dione

登记号

• PubChem SID: 164242339
• PubChem CID: 16396580

理论计算性质

• Acid pKa: 17.923674
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8220314
• LogD (pH = 7.4): 1.8220314
• Log P: 1.8220314
• 摩尔折射率: 72.6905 cm^3
• 极化性: 29.306017 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers (3:1)
• 分类: Derivatives & analogs of Natural Compounds