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

C22H30O4 — CID 158257954

IUPAC6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol
SMILES[2H]c1c([2H])c(OCC(O)CCCCc2c([2H])c([2H])c(OC)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/i9D,10D,11D,12D,13D,14D
InChIKeyRDUKZXSXFXGLKW-GYJXWMDOSA-N
MW364.51 g/mol
LogP4.47
Rot. Bonds10

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

6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol (PubChem CID 158257954) has the molecular formula C22H30O4 and a molecular weight of 364.51 g/mol. Its IUPAC name is 6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol.

Molecular Properties

Compound Name6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol
PubChem CID158257954
Molecular FormulaC22H30O4
Molecular Weight364.51 g/mol
Exact Mass364.25
IUPAC Name6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol
SMILES[2H]c1c([2H])c(OCC(O)CCCCc2c([2H])c([2H])c(OC)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/i9D,10D,11D,12D,13D,14D
InChIKeyRDUKZXSXFXGLKW-GYJXWMDOSA-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 ≤ 500364.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol?
The IUPAC name of 6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol (CID 158257954) is 6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol.
What is the SMILES notation for 6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol?
The canonical SMILES for 6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol is [2H]c1c([2H])c(OCC(O)CCCCc2c([2H])c([2H])c(OC)c(OC)c2[2H])c([2H])c(C)c1C.
What is the InChIKey of 6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol?
The InChIKey is RDUKZXSXFXGLKW-GYJXWMDOSA-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/i9D,10D,11D,12D,13D,14D.
What are the key properties of 6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol?
6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol has a molecular weight of 364.51 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 6-(2,3,6-trideuterio-4,5-dimethoxyphenyl)-1-(2,3,6-trideuterio-4,5-dimethylphenoxy)hexan-2-ol is sourced from PubChem (CID 158257954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).