[(1R,5R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

• ChemBase编号: 184368
• 分子式: C20H28O2
• 平均质量: 300.43512
• 单一同位素质量: 300.20893014
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)CCc1ccccc1)C)CO
• Canonical SMILES: OC[C@@]12COC([C@H](C2C)C(=CC1C)C)CCc1ccccc1
• InChI: InChI=1S/C20H28O2/c1-14-11-15(2)20(12-21)13-22-18(19(14)16(20)3)10-9-17-7-5-4-6-8-17/h4-8,11,15-16,18-19,21H,9-10,12-13H2,1-3H3/t15?,16?,18?,19-,20+/m0/s1
• InChIKey: XWHWCKHMKQSYBV-KXEJGESISA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol
• IUPAC传统名: [(1R,5R)-6,8,9-trimethyl-4-(2-phenylethyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methanol

登记号

• PubChem SID: 164240278
• PubChem CID: 16395952

理论计算性质

• Acid pKa: 15.012696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7558815
• LogD (pH = 7.4): 3.7558815
• Log P: 3.7558815
• 摩尔折射率: 91.2039 cm^3
• 极化性: 35.667244 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

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