KSJ

[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid

Created:	2019-01-11
Last modified:	2020-01-15

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3 entries where KSJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	34
Chiral Atom Count	2
Bond Count	35
Aromatic Bond Count	6

2D diagram of KSJ

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Chemical Component Summary
Name	[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetic acid
Systematic Name (OpenEye OEToolkits)	2-[(1~{S},2~{R})-2-(2-hydroxyphenyl)carbonylcyclopentyl]ethanoic acid
Formula	C₁₄ H₁₆ O₄
Molecular Weight	248.274
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1(CCCC1CC(O)=O)C(c2ccccc2O)=O
SMILES	CACTVS	3.385	OC(=O)C[CH]1CCC[CH]1C(=O)c2ccccc2O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C(=O)C2CCCC2CC(=O)O)O
Canonical SMILES	CACTVS	3.385	OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccccc2O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(c(c1)C(=O)[C@@H]2CCC[C@H]2CC(=O)O)O
InChI	InChI	1.03	InChI=1S/C14H16O4/c15-12-7-2-1-5-11(12)14(18)10-6-3-4-9(10)8-13(16)17/h1-2,5,7,9-10,15H,3-4,6,8H2,(H,16,17)/t9-,10+/m0/s1
InChIKey	InChI	1.03	LULBZYDRYZGRST-VHSXEESVSA-N

Related Resource References

Resource Name	Reference
PubChem	145722460

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