1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol

C22H30O4 — CID 158553138

IUPAC1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol
SMILES[2H]c1c([2H])c(OC([2H])([2H])C([2H])(O)C([2H])([2H])CC([2H])([2H])C([2H])([2H])c2ccc(OC)c(OC)c2)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/i5D2,7D2,8D2,9D,11D,13D,15D2,19D
InChIKeyRDUKZXSXFXGLKW-PUTYIPBFSA-N
MW370.55 g/mol
LogP4.47
Rot. Bonds10

About 1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol

1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol (PubChem CID 158553138) has the molecular formula C22H30O4 and a molecular weight of 370.55 g/mol. Its IUPAC name is 1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol.

Molecular Properties

Compound Name1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol
PubChem CID158553138
Molecular FormulaC22H30O4
Molecular Weight370.55 g/mol
Exact Mass370.29
IUPAC Name1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol
SMILES[2H]c1c([2H])c(OC([2H])([2H])C([2H])(O)C([2H])([2H])CC([2H])([2H])C([2H])([2H])c2ccc(OC)c(OC)c2)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/i5D2,7D2,8D2,9D,11D,13D,15D2,19D
InChIKeyRDUKZXSXFXGLKW-PUTYIPBFSA-N
XLogP4.47
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol with MolForge

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Related Compounds

1,1,2,3,3,5,5,6,6-nonadeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)hexan-2-ol
CID 158553136
1,1,2,3,3,5,5,6,6-nonadeuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-4,5-bis(trideuteriomethoxy)phenyl]hexan-2-ol;1,1,2,3,3,5,5,6,6-nonadeuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)hexan-2-ol;1,1,2,3,3,5,5,6,6-nonadeuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-4-methoxy-5-(trideuteriomethoxy)phenyl]hexan-2-ol;1,1,2,3,3,5,5,6,6-nonadeuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol;1,1,2,3,3,5,5,6,6-nonadeuterio-6-[2,3,6-trideuterio-4,5-bis(trideuteriomethoxy)phenyl]-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol;1,1,2,3,3,5,5,6,6-nonadeuterio-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol;1,2,3,5-tetradeuterio-4-methyl-6-[1,1,2,3,3,5,5,6,6-nonadeuterio-2-deuteriooxy-6-[2,3,6-trideuterio-4,5-bis(trideuteriomethoxy)phenyl]hexoxy]benzene
CID 158693710
6-[3,4-bis(trideuteriomethoxy)phenyl]-1,1,2,3,3,5,5,6,6-nonadeuterio-1-(3-methylphenoxy)hexan-2-ol;6-[3,4-bis(trideuteriomethoxy)phenyl]-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)hexan-2-ol;6-[3,4-bis(trideuteriomethoxy)phenyl]-5,5,6,6-tetradeuterio-1-(3-methylphenoxy)hexan-2-ol;6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol;6-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol;1,1,2,3,3-pentadeuterio-6-(3,4-dimethoxyphenyl)-1-[3-(trideuteriomethyl)phenoxy]hexan-2-ol
CID 161409035
1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol
CID 161010895
6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol
CID 161010907
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
3,3,5,5,6,6-hexadeuterio-6-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol
CID 158056743
2,5,5,6,6-pentadeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol
CID 161010945
1,2,3,5-tetradeuterio-4-methyl-6-[1,1,2,3,3,5,5,6,6-nonadeuterio-2-deuteriooxy-6-[2,3,6-trideuterio-4,5-bis(trideuteriomethoxy)phenyl]hexoxy]benzene
CID 158257947
6-[3,4-bis(trideuteriomethoxy)phenyl]-3,3,5,5,6,6-hexadeuterio-1-(3-methylphenoxy)hexan-2-ol
CID 158056746
6-[3,4-bis(trideuteriomethoxy)phenyl]-1,1,2,5,5-pentadeuterio-1-(3-methylphenoxy)hexan-2-ol
CID 161010927
6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol
CID 158257954

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol?
The IUPAC name of 1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol (CID 158553138) is 1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol.
What is the SMILES notation for 1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol?
The canonical SMILES for 1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol is [2H]c1c([2H])c(OC([2H])([2H])C([2H])(O)C([2H])([2H])CC([2H])([2H])C([2H])([2H])c2ccc(OC)c(OC)c2)c([2H])c(C)c1C.
What is the InChIKey of 1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol?
The InChIKey is RDUKZXSXFXGLKW-PUTYIPBFSA-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/i5D2,7D2,8D2,9D,11D,13D,15D2,19D.
What are the key properties of 1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol?
1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol has a molecular weight of 370.55 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3,5,5,6,6-nonadeuterio-6-(3,4-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol is sourced from PubChem (CID 158553138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).