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 | |
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Formal Charge | 0 |
Atom Count | 34 |
Chiral Atom Count | 2 |
Bond Count | 35 |
Aromatic Bond Count | 6 |
Chemical Component Summary | |
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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 | |||
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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 |
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PubChem | 145722460 |