(1S,5S)-2,6-dimethyl-2-(3-methylbut-2-en-1-yl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene; (1S,5S)-2-methyl-2-(3-methylbut-2-en-1-yl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane

• ChemBase编号: 185972
• 分子式: C44H60O2
• 平均质量: 620.946
• 单一同位素质量: 620.45933116
• SMILES: O1C([C@@H]2C[C@H](C1(CC=C(C)C)C)CCC2=C)c1ccc(cc1)C.O1C([C@@H]2C[C@H](C1(CC=C(C)C)C)CC=C2C)c1ccc(cc1)C
• Canonical SMILES: CC(=CCC1(C)OC(c2ccc(cc2)C)[C@@H]2C[C@H]1CC=C2C)C.CC(=CCC1(C)OC(c2ccc(cc2)C)[C@@H]2C[C@H]1CCC2=C)C
• InChI: InChI=1S/2C22H30O/c2*1-15(2)12-13-22(5)19-11-8-17(4)20(14-19)21(23-22)18-9-6-16(3)7-10-18/h6-10,12,19-21H,11,13-14H2,1-5H3;6-7,9-10,12,19-21H,4,8,11,13-14H2,1-3,5H3
• InChIKey: HSBNQYWXFMEKOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-2,6-dimethyl-2-(3-methylbut-2-en-1-yl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene; (1S,5S)-2-methyl-2-(3-methylbut-2-en-1-yl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane
• IUPAC传统名: (1S,5S)-2,6-dimethyl-2-(3-methylbut-2-en-1-yl)-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]non-6-ene; (1S,5S)-2-methyl-2-(3-methylbut-2-en-1-yl)-6-methylidene-4-(4-methylphenyl)-3-oxabicyclo[3.3.1]nonane

登记号

• PubChem SID: 164241882
• PubChem CID: 16396427

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.91299
• LogD (pH = 7.4): 5.91299
• Log P: 5.91299
• 摩尔折射率: 98.7282 cm^3
• 极化性: 38.53968 Å^3
• 极化表面积: 9.23 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: Derivatives & analogs of Natural Compounds