2-[(1S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2-methylpropan-1-ol

• ChemBase编号: 182165
• 分子式: C14H24O3
• 平均质量: 240.33856
• 单一同位素质量: 240.17254463
• SMILES: C1([C@@H]2C(=CC[C@@](C2)(CO1)CO)C)C(CO)(C)C
• Canonical SMILES: OC[C@@]12CC=C([C@H](C2)C(OC1)C(CO)(C)C)C
• InChI: InChI=1S/C14H24O3/c1-10-4-5-14(8-16)6-11(10)12(17-9-14)13(2,3)7-15/h4,11-12,15-16H,5-9H2,1-3H3/t11-,12?,14-/m0/s1
• InChIKey: VSZYYQBZLYAFKF-PSIKVXPXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2-methylpropan-1-ol
• IUPAC传统名: 2-[(1S,5S)-5-(hydroxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-2-methylpropan-1-ol

登记号

• PubChem SID: 164238075
• PubChem CID: 16395374

理论计算性质

• Acid pKa: 14.736762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0656732
• LogD (pH = 7.4): 1.0656732
• Log P: 1.0656732
• 摩尔折射率: 68.0551 cm^3
• 极化性: 26.748003 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds