EN8
(2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine
Created: | 2018-04-02 |
Last modified: | 2018-04-11 |
Find Related PDB Entry |
---|
Find related ligands: |
---|
Chemical Details | |
---|---|
Formal Charge | 0 |
Atom Count | 34 |
Chiral Atom Count | 2 |
Bond Count | 35 |
Aromatic Bond Count | 6 |
Chemical Component Summary | |
---|---|
Name | (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine |
Systematic Name (OpenEye OEToolkits) | (2~{R},3~{R})-2,3-dimethoxy-2,3-dimethyl-1,4-benzodioxin-6-amine |
Formula | C12 H17 N O4 |
Molecular Weight | 239.268 |
Type | NON-POLYMER |
Chemical Descriptors | |||
---|---|---|---|
Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | CO[C]1(C)Oc2ccc(N)cc2O[C]1(C)OC |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1(C(Oc2cc(ccc2O1)N)(C)OC)OC |
Canonical SMILES | CACTVS | 3.385 | CO[C@]1(C)Oc2ccc(N)cc2O[C@@]1(C)OC |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | C[C@@]1([C@](Oc2cc(ccc2O1)N)(C)OC)OC |
InChI | InChI | 1.03 | InChI=1S/C12H17NO4/c1-11(14-3)12(2,15-4)17-10-7-8(13)5-6-9(10)16-11/h5-7H,13H2,1-4H3/t11-,12-/m1/s1 |
InChIKey | InChI | 1.03 | NUAVTOFNYXFNFD-VXGBXAGGSA-N |
Related Resource References
Resource Name | Reference |
---|---|
PubChem | 101559393 |
CCDC/CSD | VAMSUZ |