HCID9994512

Dichloro-(3-hydroxy-adamantan-1-yl)-acetic acid methyl ester

methyl 2,2-dichloro-2-(3-hydroxy-1-adamantyl)acetate

C13H18Cl2O3293.18 g/molCAS 709031-35-6

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IDENTITY

结构与身份

标准SMILES: COC(=O)C(Cl)(Cl)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: GEQATSDFKPXMJY-UHFFFAOYSA-N
分子式: C13H18Cl2O3
平均分子量: 293.18 g/mol
单同位素质量: 292.0632998

COMPUTED

结构计算性质

已同步

XLogP: 2.8
极性表面积: 46.5 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 3
重原子: 18
形式电荷: 0
复杂度: 380

ALIASES

名称与别名

共 7 条

SCHEMBL3294691GEQATSDFKPXMJY-UHFFFAOYSA-Ndichloro-(3-hydroxy-adamantan-1-yl)-acetic acid methyl esterDTXSID801169596709031-35-6Methyl dichloro(3-hydroxyadamantan-1-yl)acetateMethyl I+/-,I+/--dichloro-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetate

REACTIONS

参与反应

4 条

uspto-grants-2008_09 · 10.6084/m9.figshare.5104873.v1 · US07420079B2

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Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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uspto-grants-2010_04 · 10.6084/m9.figshare.5104873.v1 · US07705033B2

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uspto-grants-2012_10 · 10.6084/m9.figshare.5104873.v1 · US08278462B2

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