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

• ChemBase编号: 188646
• 分子式: C26H30O4
• 平均质量: 406.514
• 单一同位素质量: 406.21440944
• SMILES: [C@]12(C([C@H](C(=CC1C)C)C(OC2)c1ccc(cc1)OC)C)COC(=O)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1OC[C@@]2(C([C@@H]1C(=CC2C)C)C)COC(=O)c1ccccc1
• InChI: InChI=1S/C26H30O4/c1-17-14-18(2)26(16-30-25(27)21-8-6-5-7-9-21)15-29-24(23(17)19(26)3)20-10-12-22(28-4)13-11-20/h5-14,18-19,23-24H,15-16H2,1-4H3/t18?,19?,23-,24?,26+/m0/s1
• InChIKey: VGRINMHUNLQXBU-XSSUYWEWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244556
• PubChem CID: 16397156

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.36028
• LogD (pH = 7.4): 5.36028
• Log P: 5.36028
• 摩尔折射率: 118.1331 cm^3
• 极化性: 46.109936 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds