EE2

(2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

Created: 2014-04-16
Last modified:  2014-04-16

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count2
Bond Count52
Aromatic Bond Count12
2D diagram of EE2
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Chemical Component Summary

Name(2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)(2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
FormulaC22 H20 O7
Molecular Weight396.39
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)/C=C4\c3ccccc3CC4O
SMILESCACTVS3.385O[CH]1Cc2ccccc2C1=Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O)=O
SMILESOpenEye OEToolkits1.7.6c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O)O
Canonical SMILESCACTVS3.385 O[C@H]1Cc2ccccc2\C1=C/c3ccc4O[C@H](CCC(O)=O)COc4c3C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc\2c(c1)C[C@@H](/C2=C/c3ccc4c(c3C(=O)O)OC[C@H](O4)CCC(=O)O)O
InChIInChI1.03 InChI=1S/C22H20O7/c23-17-10-12-3-1-2-4-15(12)16(17)9-13-5-7-18-21(20(13)22(26)27)28-11-14(29-18)6-8-19(24)25/h1-5,7,9,14,17,23H,6,8,10-11H2,(H,24,25)(H,26,27)/b16-9+/t14-,17+/m1/s1
InChIKeyInChI1.03 MFTKMGJMWGIHJP-HJKFZPBFSA-N

Related Resource References

Resource NameReference
PubChem 71819711