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

• ChemBase编号: 187051
• 分子式: C23H26O4
• 平均质量: 366.45014
• 单一同位素质量: 366.18310931
• SMILES: [C@]12(C([C@@H](C(=CC1C)C)C(OC2)c1occc1)C)COC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC[C@]12COC([C@@H](C2C)C(=CC1C)C)c1ccco1
• InChI: InChI=1S/C23H26O4/c1-15-12-16(2)23(14-27-22(24)18-8-5-4-6-9-18)13-26-21(20(15)17(23)3)19-10-7-11-25-19/h4-12,16-17,20-21H,13-14H2,1-3H3/t16?,17?,20?,21?,23-/m1/s1
• InChIKey: YMIQZMUWJPTDGH-YHEBMBBLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242961
• PubChem CID: 44891310

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.578198
• LogD (pH = 7.4): 4.578198
• Log P: 4.578198
• 摩尔折射率: 104.0608 cm^3
• 极化性: 40.450905 Å^3
• 极化表面积: 48.67 Å^2
• 可自由旋转的化学键: 5
• 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