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

C21H28O4 — CID 158553136

IUPAC1,1,2,3,3,5,5,6,6-nonadeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)hexan-2-ol
SMILES[2H]c1c([2H])c(C)c([2H])c(OC([2H])([2H])C([2H])(O)C([2H])([2H])CC([2H])([2H])C([2H])([2H])c2ccc(OC([2H])([2H])[2H])c(OC)c2)c1[2H]
InChIInChI=1S/C21H28O4/c1-16-7-6-10-19(13-16)25-15-18(22)9-5-4-8-17-11-12-20(23-2)21(14-17)24-3/h6-7,10-14,18,22H,4-5,8-9,15H2,1-3H3/i2D3,4D2,6D,7D,8D2,9D2,10D,13D,15D2,18D
InChIKeyOXAGHCVBQFNTPQ-SYNFRSTCSA-N
MW360.55 g/mol
LogP4.16
Rot. Bonds11

About 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

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 (PubChem CID 158553136) has the molecular formula C21H28O4 and a molecular weight of 360.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,2,3,3,5,5,6,6-nonadeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)hexan-2-ol
PubChem CID158553136
Molecular FormulaC21H28O4
Molecular Weight360.55 g/mol
Exact Mass360.30
IUPAC Name1,1,2,3,3,5,5,6,6-nonadeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)hexan-2-ol
SMILES[2H]c1c([2H])c(C)c([2H])c(OC([2H])([2H])C([2H])(O)C([2H])([2H])CC([2H])([2H])C([2H])([2H])c2ccc(OC([2H])([2H])[2H])c(OC)c2)c1[2H]
InChIInChI=1S/C21H28O4/c1-16-7-6-10-19(13-16)25-15-18(22)9-5-4-8-17-11-12-20(23-2)21(14-17)24-3/h6-7,10-14,18,22H,4-5,8-9,15H2,1-3H3/i2D3,4D2,6D,7D,8D2,9D2,10D,13D,15D2,18D
InChIKeyOXAGHCVBQFNTPQ-SYNFRSTCSA-N
XLogP4.16
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
1,1,2,3,3,5,5,6,6-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
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]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol
CID 161010907
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
6-[3,4-bis(trideuteriomethoxy)phenyl]-3,3,5,5,6,6-hexadeuterio-1-(3-methylphenoxy)hexan-2-ol
CID 158056746
2,5,5-trideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol
CID 160931787
1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol
CID 161010895
6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol
CID 158553104
6-[3,4-bis(trideuteriomethoxy)phenyl]-1,1,2,5,5-pentadeuterio-1-(3-methylphenoxy)hexan-2-ol
CID 161010927

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c(C)c([2H])c(OC([2H])([2H])C([2H])(O)C([2H])([2H])CC([2H])([2H])C([2H])([2H])c2ccc(OC([2H])([2H])[2H])c(OC)c2)c1[2H].
What is the InChIKey of 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?
The InChIKey is OXAGHCVBQFNTPQ-SYNFRSTCSA-N. The full InChI is InChI=1S/C21H28O4/c1-16-7-6-10-19(13-16)25-15-18(22)9-5-4-8-17-11-12-20(23-2)21(14-17)24-3/h6-7,10-14,18,22H,4-5,8-9,15H2,1-3H3/i2D3,4D2,6D,7D,8D2,9D2,10D,13D,15D2,18D.
What are the key properties of 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?
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 has a molecular weight of 360.55 g/mol, XLogP of 4.16, 11 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-methoxy-4-(trideuteriomethoxy)phenyl]-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)hexan-2-ol is sourced from PubChem (CID 158553136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).