(1R,3R)-5-[(2E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl]prop-2-en-1-ylidene]cyclohexane-1,3-diol|(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimeth...

基本信息

化学结构

分子式

C₂₄H₃₂F₆O₃

分子量

482.4994992

精确质量

482.2255642

电荷

InChI

InChI=1S/C24H32F6O3/c1-20(2)17(8-6-7-16-13-18(31)15-19(32)14-16)9-12-21(20,3)10-4-5-11-22(33,23(25,26)27)24(28,29)30/h6-8,17-19,31-33H,4,9-10,12-15H2,1-3H3/b8-6+/t17-,18-,19-,21+/m1/s1

InChIKey

PCHUQQNKOFNVDU-OSXMSNBXSA-N

Canonic Smiles

O[C@H]1C[C@H](O)C/C(=C\C=C\[C@@H]2CC[C@](C2(C)C)(C)CCC#CC(C(F)(F)F)(C(F)(F)F)O)/C1

Isomeric Smiles

C(CC#CC(C(F)(F)F)(C(F)(F)F)O)[C@@]1(C(C)([C@H](/C=C/C=C\2/C[C@@H](O)C[C@@H](C2)O)CC1)C)C

计算属性

JChem

Acid pKa

6.4310136

质子受体

质子供体

LogD (pH = 5.5)

4.9333887

LogD (pH = 7.4)

3.972216

Log P

4.981475

摩尔折射率

115.8165

极化性

42.40542

极化表面积

60.69

可自由旋转的化学键

里宾斯基五规则

true

ALOGPS 2.1

Log P

5.22

LOG S

-5.65

溶解度

1.07e-03 g/l

数据来源

学术数据

数据来源

名称和标识

IUPAC标准名

(1R,3R)-5-[(2E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl]prop-2-en-1-ylidene]cyclohexane-1,3-diol

别名

(1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol

IUPAC传统名

(1R,3R)-5-[(2E)-3-[(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl]prop-2-en-1-ylidene]cyclohexane-1,3-diol

名称和标识

数据登录号

PubChem SID

16096860499444001

PubChem CID

10457944

数据登录号

化合物性质

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