K5Q

(2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Created: 2013-11-25
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count52
Aromatic Bond Count12
2D diagram of K5Q
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Chemical Component Summary

Name(2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
FormulaC22 H19 N O7
Molecular Weight409.389
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)\C=C4/c3ccccc3CC4=N\O
SMILESCACTVS3.385ON=C1Cc2ccccc2C1=Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)CC(=NO)C2=Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O
Canonical SMILESCACTVS3.385 O\N=C\1Cc2ccccc2C\1=C\c3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc\2c(c1)C/C(=N\O)/C2=C/c3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O
InChIInChI1.03 InChI=1S/C22H19NO7/c24-19(25)8-6-14-11-29-21-18(30-14)7-5-13(20(21)22(26)27)9-16-15-4-2-1-3-12(15)10-17(16)23-28/h1-5,7,9,14,28H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+,23-17+/t14-/m0/s1
InChIKeyInChI1.03 ATOXVCQZZLATRT-WKXZFCCTSA-N

Related Resource References

Resource NameReference
PubChem 137349630