DO5

(2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

Created:	2018-01-24
Last modified:	2018-04-04

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1 entries where DO5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	2
Bond Count	52
Aromatic Bond Count	12

2D diagram of DO5

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Chemical Component Summary
Name	(2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula	C₂₁ H₂₂ Cl N O₄
Molecular Weight	387.857
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH](O)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
SMILES	OpenEye OEToolkits	2.0.6	CC(C(c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3)O
Canonical SMILES	CACTVS	3.385	C[C@@H](O)[C@H](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@H]([C@@H](c1ccc(cc1)Cl)C(=O)N2CCC3(CC2)Oc4ccccc4O3)O
InChI	InChI	1.03	InChI=1S/C21H22ClNO4/c1-14(24)19(15-6-8-16(22)9-7-15)20(25)23-12-10-21(11-13-23)26-17-4-2-3-5-18(17)27-21/h2-9,14,19,24H,10-13H2,1H3/t14-,19+/m1/s1
InChIKey	InChI	1.03	GYIGPNZLXGKQBD-KUHUBIRLSA-N

Related Resource References

Resource Name	Reference
PubChem	132473034

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