5KF

4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol

Created:	2015-10-08
Last modified:	2016-05-04

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1 entries where 5KF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	12

2D diagram of 5KF

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Chemical Component Summary
Name	4,4'-{[(3S)-3-(2-hydroxyethyl)cyclohexylidene]methanediyl}diphenol
Systematic Name (OpenEye OEToolkits)	4-[[(3S)-3-(2-hydroxyethyl)cyclohexylidene]-(4-hydroxyphenyl)methyl]phenol
Formula	C₂₁ H₂₄ O₃
Molecular Weight	324.413
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1)\C(=C2\CCCC(C2)CCO)c3ccc(cc3)O
SMILES	CACTVS	3.385	OCC[CH]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C(=C2CCCC(C2)CCO)c3ccc(cc3)O)O
Canonical SMILES	CACTVS	3.385	OCC[C@H]1CCCC(C1)=C(c2ccc(O)cc2)c3ccc(O)cc3
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C(=C2CCC[C@@H](C2)CCO)c3ccc(cc3)O)O
InChI	InChI	1.03	InChI=1S/C21H24O3/c22-13-12-15-2-1-3-18(14-15)21(16-4-8-19(23)9-5-16)17-6-10-20(24)11-7-17/h4-11,15,22-24H,1-3,12-14H2/t15-/m1/s1
InChIKey	InChI	1.03	VAVQANAFORJBCW-OAHLLOKOSA-N

Related Resource References

Resource Name	Reference
PubChem	118988398

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