5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol

C22H30O4 — CID 158553099

IUPAC5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol
SMILES[2H]c1c([2H])c(OCC(O)CCC([2H])([2H])C([2H])([2H])c2c([2H])c([2H])c(OC([2H])([2H])[2H])c(OC)c2[2H])c([2H])c(C)c1C
InChIInChI=1S/C22H30O4/c1-16-9-11-20(13-17(16)2)26-15-19(23)8-6-5-7-18-10-12-21(24-3)22(14-18)25-4/h9-14,19,23H,5-8,15H2,1-4H3/i3D3,5D2,7D2,9D,10D,11D,12D,13D,14D
InChIKeyRDUKZXSXFXGLKW-BDZJPDIUSA-N
MW371.56 g/mol
LogP4.47
Rot. Bonds11

About 5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol

5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol (PubChem CID 158553099) has the molecular formula C22H30O4 and a molecular weight of 371.56 g/mol. Its IUPAC name is 5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol.

Molecular Properties

Compound Name5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol
PubChem CID158553099
Molecular FormulaC22H30O4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Name5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol
SMILES[2H]c1c([2H])c(OCC(O)CCC([2H])([2H])C([2H])([2H])c2c([2H])c([2H])c(OC([2H])([2H])[2H])c(OC)c2[2H])c([2H])c(C)c1C
InChIInChI=1S/C22H30O4/c1-16-9-11-20(13-17(16)2)26-15-19(23)8-6-5-7-18-10-12-21(24-3)22(14-18)25-4/h9-14,19,23H,5-8,15H2,1-4H3/i3D3,5D2,7D2,9D,10D,11D,12D,13D,14D
InChIKeyRDUKZXSXFXGLKW-BDZJPDIUSA-N
XLogP4.47
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol?
The IUPAC name of 5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol (CID 158553099) is 5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol.
What is the SMILES notation for 5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol?
The canonical SMILES for 5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol is [2H]c1c([2H])c(OCC(O)CCC([2H])([2H])C([2H])([2H])c2c([2H])c([2H])c(OC([2H])([2H])[2H])c(OC)c2[2H])c([2H])c(C)c1C.
What is the InChIKey of 5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol?
The InChIKey is RDUKZXSXFXGLKW-BDZJPDIUSA-N. The full InChI is InChI=1S/C22H30O4/c1-16-9-11-20(13-17(16)2)26-15-19(23)8-6-5-7-18-10-12-21(24-3)22(14-18)25-4/h9-14,19,23H,5-8,15H2,1-4H3/i3D3,5D2,7D2,9D,10D,11D,12D,13D,14D.
What are the key properties of 5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol?
5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol has a molecular weight of 371.56 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetradeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol is sourced from PubChem (CID 158553099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).