8KS

(1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid

Created:	2017-02-13
Last modified:	2017-08-23

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2 entries where 8KS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	2
Bond Count	58
Aromatic Bond Count	23

2D diagram of 8KS

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Chemical Component Summary
Name	(1S,2S,3S,4S)-3-{[(naphthalen-1-yl)oxy]carbonyl}-2,4-diphenylcyclobutane-1-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(2~{S},4~{S})-3-naphthalen-1-yloxycarbonyl-2,4-diphenyl-cyclobutane-1-carboxylic acid
Formula	C₂₈ H₂₂ O₄
Molecular Weight	422.472
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3(C(Oc1cccc2ccccc12)=O)C(C(C(=O)O)C3c4ccccc4)c5ccccc5
SMILES	CACTVS	3.385	OC(=O)[CH]1[CH]([CH]([CH]1c2ccccc2)C(=O)Oc3cccc4ccccc34)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C2C(C(C2C(=O)Oc3cccc4c3cccc4)c5ccccc5)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c2ccccc2)C(=O)Oc3cccc4ccccc34)c5ccccc5
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)[C@H]2C([C@@H](C2C(=O)Oc3cccc4c3cccc4)c5ccccc5)C(=O)O
InChI	InChI	1.03	InChI=1S/C28H22O4/c29-27(30)25-23(19-11-3-1-4-12-19)26(24(25)20-13-5-2-6-14-20)28(31)32-22-17-9-15-18-10-7-8-16-21(18)22/h1-17,23-26H,(H,29,30)/t23-,24-,25-,26-/m0/s1
InChIKey	InChI	1.03	NVOKBONTLOAJKA-CQJMVLFOSA-N

Related Resource References

Resource Name	Reference
CCDC/CSD	GUFWOW

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