[(1R,5R)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase编号: 185429
• 分子式: C18H32O2
• 平均质量: 280.44548
• 单一同位素质量: 280.24023026
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)CCCCCC)C)CO
• Canonical SMILES: CCCCCCC1OC[C@]2(C([C@@H]1C(=CC2C)C)C)CO
• InChI: InChI=1S/C18H32O2/c1-5-6-7-8-9-16-17-13(2)10-14(3)18(11-19,12-20-16)15(17)4/h10,14-17,19H,5-9,11-12H2,1-4H3/t14?,15?,16?,17-,18+/m0/s1
• InChIKey: AUOVKGKQXRJJTJ-VQRVHHIKSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5R)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
• IUPAC传统名: [(1R,5R)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

登记号

• PubChem SID: 164241339
• PubChem CID: 16396284

理论计算性质

• Acid pKa: 15.012696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9557836
• LogD (pH = 7.4): 3.9557836
• Log P: 3.9557836
• 摩尔折射率: 84.9119 cm^3
• 极化性: 33.504562 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 6
• 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