HCID54179862

4-(3-Cyclopentyloxy-4-methoxyphenyl)-4-(2-[4-(2-hydroxyethan-1-oxy)phenyl]ethynyl)-1,1-(ethylenedioxy)cyclohexane

2-[4-[2-[8-(3-cyclopentyloxy-4-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]ethynyl]phenoxy]ethanol

C30H36O6492.6 g/mol

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IDENTITY

结构与身份

标准SMILES: COc1ccc(C2(C#Cc3ccc(OCCO)cc3)CCC3(CC2)OCCO3)cc1OC1CCCC1
InChIKey: PBAWCKURBAFPHI-UHFFFAOYSA-N
分子式: C30H36O6
平均分子量: 492.6 g/mol
单同位素质量: 492.25118886

COMPUTED

结构计算性质

已同步

XLogP: 5.2
极性表面积: 66.4 Å²
氢键供体: 1
氢键受体: 6
可旋转键: 9
重原子: 36
形式电荷: 0
复杂度: 740

ALIASES

名称与别名

共 3 条

SCHEMBL8510180PBAWCKURBAFPHI-UHFFFAOYSA-N4-(3-cyclopentyloxy-4-methoxyphenyl)-4-(2-[4-(2-hydroxyethan-1-oxy)phenyl]ethynyl)-1,1-(ethylenedioxy)cyclohexane

REACTIONS

参与反应

2 条

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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uspto-grants-1999_01 · 10.6084/m9.figshare.5104873.v1 · US05861421

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