methyl (4S)-4-(oxan-2-yloxy)adamantane-2-carboxylate

• ChemBase编号: 83546
• 分子式: C17H26O4
• 平均质量: 294.38594
• 单一同位素质量: 294.18310931
• SMILES: O([C@@H]1C2C(C3CC1CC(C2)C3)C(=O)OC)C1OCCCC1
• Canonical SMILES: COC(=O)C1C2CC3CC1[C@H](C(C2)C3)OC1CCCCO1
• InChI: InChI=1S/C17H26O4/c1-19-17(18)15-11-6-10-7-12(9-11)16(13(15)8-10)21-14-4-2-3-5-20-14/h10-16H,2-9H2,1H3/t10?,11?,12?,13?,14?,15?,16-/m0/s1
• InChIKey: YWKYPYDRLXTVKQ-VMOZUDSHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (4S)-4-(oxan-2-yloxy)adamantane-2-carboxylate
• IUPAC传统名: methyl (4S)-4-(oxan-2-yloxy)adamantane-2-carboxylate
• 别名: methyl 4-(tetrahydro-2H-pyran-2-yloxy)adamantane-2-carboxylate

登记号

• MDL号: MFCD00167880
• PubChem SID: 162070663
• PubChem CID: 44118967

理论计算性质

• 极化性: 31.297148 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.569558
• LogD (pH = 7.4): 2.569558
• Log P: 2.569558
• 摩尔折射率: 77.5052 cm^3