[(1S,9R)-4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase编号: 181834
• 分子式: C16H28O2
• 平均质量: 252.39232
• 单一同位素质量: 252.20893014
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCCC)C)CO
• Canonical SMILES: CCCCC1OC[C@@]2([C@H](C1C(=CC2C)C)C)CO
• InChI: InChI=1S/C16H28O2/c1-5-6-7-14-15-11(2)8-12(3)16(9-17,10-18-14)13(15)4/h8,12-15,17H,5-7,9-10H2,1-4H3/t12?,13-,14?,15?,16+/m1/s1
• InChIKey: IBXIFLWBHMUGQF-LXOMYOHXSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9R)-4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
• IUPAC传统名: [(1S,9R)-4-butyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

登记号

• PubChem SID: 164237744
• PubChem CID: 16395299

理论计算性质

• Acid pKa: 15.012696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0666463
• LogD (pH = 7.4): 3.0666463
• Log P: 3.0666463
• 摩尔折射率: 75.7099 cm^3
• 极化性: 29.815668 Å^3
• 极化表面积: 29.46 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

• 分类: Derivatives & analogs of Natural Compounds