5EY

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

Created: 2013-11-14
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count2
Bond Count52
Aromatic Bond Count12
2D diagram of 5EY
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Chemical Component Summary

Name(3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)(3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-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)c1c(ccc2OCC(Oc12)CCC(=O)O)/C=C4\c3ccccc3CC4O
SMILESCACTVS3.385O[CH]1Cc2ccccc2C1=Cc3ccc4OC[CH](CCC(O)=O)Oc4c3C(O)=O
SMILESOpenEye OEToolkits1.9.2c1ccc2c(c1)CC(C2=Cc3ccc4c(c3C(=O)O)OC(CO4)CCC(=O)O)O
Canonical SMILESCACTVS3.385 O[C@@H]1Cc2ccccc2\C1=C/c3ccc4OC[C@@H](CCC(O)=O)Oc4c3C(O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 c1ccc\2c(c1)C[C@H](/C2=C/c3ccc4c(c3C(=O)O)O[C@@H](CO4)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)29-14(11-28-18)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 XIXYPFWIBKASTA-CKJSUDJYSA-N

Related Resource References

Resource NameReference
PubChem 71819712