5KE

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

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

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1 entries where 5KE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	18

2D diagram of 5KE

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Chemical Component Summary
Name	4,4'-{[(3S)-3-(4-hydroxyphenyl)cyclohexylidene]methanediyl}diphenol
Systematic Name (OpenEye OEToolkits)	4-[(1S)-3-[bis(4-hydroxyphenyl)methylidene]cyclohexyl]phenol
Formula	C₂₅ H₂₄ O₃
Molecular Weight	372.456
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc1ccc(cc1)/C(c2ccc(O)cc2)=C4/CCCC(c3ccc(cc3)O)C4
SMILES	CACTVS	3.385	Oc1ccc(cc1)[CH]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2)O
Canonical SMILES	CACTVS	3.385	Oc1ccc(cc1)[C@H]2CCCC(C2)=C(c3ccc(O)cc3)c4ccc(O)cc4
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1[C@H]2CCCC(=C(c3ccc(cc3)O)c4ccc(cc4)O)C2)O
InChI	InChI	1.03	InChI=1S/C25H24O3/c26-22-10-4-17(5-11-22)20-2-1-3-21(16-20)25(18-6-12-23(27)13-7-18)19-8-14-24(28)15-9-19/h4-15,20,26-28H,1-3,16H2/t20-/m0/s1
InChIKey	InChI	1.03	KKDNIKQNZPHESK-FQEVSTJZSA-N

Related Resource References

Resource Name	Reference
PubChem	137348371

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