(4S)-2,2,6-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]nonan-6-ol

• ChemBase编号: 182380
• 分子式: C17H24O2
• 平均质量: 260.37126
• 单一同位素质量: 260.17763001
• SMILES: O1[C@@H](C2CC(C1(C)C)CCC2(O)C)c1ccccc1
• Canonical SMILES: CC1(C)O[C@H](c2ccccc2)C2CC1CCC2(C)O
• InChI: InChI=1S/C17H24O2/c1-16(2)13-9-10-17(3,18)14(11-13)15(19-16)12-7-5-4-6-8-12/h4-8,13-15,18H,9-11H2,1-3H3/t13?,14?,15-,17?/m1/s1
• InChIKey: LEVCRGWPKKRIOU-UKEPKTAJSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-2,2,6-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]nonan-6-ol
• IUPAC传统名: (4S)-2,2,6-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]nonan-6-ol

登记号

• PubChem SID: 164238290
• PubChem CID: 16395431

理论计算性质

• Acid pKa: 14.696021
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1025107
• LogD (pH = 7.4): 3.1025107
• Log P: 3.1025107
• 摩尔折射率: 76.4452 cm^3
• 极化性: 30.442295 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 1
• 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