KSJ

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

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

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Chemical Details

Formal Charge0
Atom Count34
Chiral Atom Count2
Bond Count35
Aromatic Bond Count6
2D diagram of KSJ

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
FormulaC14 H16 O4
Molecular Weight248.274
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1(CCCC1CC(O)=O)C(c2ccccc2O)=O
SMILESCACTVS3.385OC(=O)C[CH]1CCC[CH]1C(=O)c2ccccc2O
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)C(=O)C2CCCC2CC(=O)O)O
Canonical SMILESCACTVS3.385 OC(=O)C[C@@H]1CCC[C@H]1C(=O)c2ccccc2O
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(c(c1)C(=O)[C@@H]2CCC[C@H]2CC(=O)O)O
InChIInChI1.03 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
InChIKeyInChI1.03 LULBZYDRYZGRST-VHSXEESVSA-N

Related Resource References

Resource NameReference
PubChem 145722460