E6A

(2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione

Created: 2015-10-20
Last modified:  2016-02-17

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count4
Bond Count42
Aromatic Bond Count12
2D diagram of E6A
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Chemical Component Summary

Name(2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione
Systematic Name (OpenEye OEToolkits)(2~{R},3~{R})-2-[(2~{S},3~{S})-3-bromanyl-1,4-bis(oxidanylidene)-2,3-dihydronaphthalen-2-yl]-3-oxidanyl-2,3-dihydronaphthalene-1,4-dione
FormulaC20 H13 Br O5
Molecular Weight413.218
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O[CH]1[CH]([CH]2[CH](Br)C(=O)c3ccccc3C2=O)C(=O)c4ccccc4C1=O
SMILESOpenEye OEToolkits2.0.4c1ccc2c(c1)C(=O)C(C(C2=O)O)C3C(C(=O)c4ccccc4C3=O)Br
Canonical SMILESCACTVS3.385 O[C@@H]1[C@@H]([C@@H]2[C@H](Br)C(=O)c3ccccc3C2=O)C(=O)c4ccccc4C1=O
Canonical SMILESOpenEye OEToolkits2.0.4 c1ccc2c(c1)C(=O)[C@@H]([C@H](C2=O)O)[C@@H]3[C@@H](C(=O)c4ccccc4C3=O)Br
InChIInChI1.03 InChI=1S/C20H13BrO5/c21-15-13(16(22)9-5-1-3-7-11(9)18(15)24)14-17(23)10-6-2-4-8-12(10)19(25)20(14)26/h1-8,13-15,20,26H/t13-,14+,15+,20-/m1/s1
InChIKeyInChI1.03 OKRIVCINKCLENI-OHNQJVKOSA-N

Related Resource References

Resource NameReference
PubChem 117587706