methyl (2R,4R)-4-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate

• ChemBase编号: 189735
• 分子式: C19H20O2
• 平均质量: 280.3609
• 单一同位素质量: 280.14632988
• SMILES: [C@@]1(c2c(C[C@H](C1)C(=O)OC)cccc2)(c1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H]1Cc2ccccc2[C@@](C1)(C)c1ccccc1
• InChI: InChI=1S/C19H20O2/c1-19(16-9-4-3-5-10-16)13-15(18(20)21-2)12-14-8-6-7-11-17(14)19/h3-11,15H,12-13H2,1-2H3/t15-,19-/m1/s1
• InChIKey: IIROOEZMZDMAOZ-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4R)-4-methyl-4-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
• IUPAC传统名: methyl (2R,4R)-4-methyl-4-phenyl-2,3-dihydro-1H-naphthalene-2-carboxylate

登记号

• PubChem SID: 164245645
• PubChem CID: 7078935

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.515009
• LogD (pH = 7.4): 4.515009
• Log P: 4.515009
• 摩尔折射率: 94.1623 cm^3
• 极化性: 32.867928 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds