1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol

C21H28O4 — CID 161010895

IUPAC1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol
SMILES[2H]C([2H])(Oc1cccc(C)c1)C(O)CCC([2H])([2H])C([2H])([2H])c1ccc(OC)c(OC)c1
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/i4D2,8D2,15D2
InChIKeyOXAGHCVBQFNTPQ-JCIJSTPUSA-N
MW350.49 g/mol
LogP4.16
Rot. Bonds10

About 1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol

1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol (PubChem CID 161010895) has the molecular formula C21H28O4 and a molecular weight of 350.49 g/mol. Its IUPAC name is 1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol.

Molecular Properties

Compound Name1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol
PubChem CID161010895
Molecular FormulaC21H28O4
Molecular Weight350.49 g/mol
Exact Mass350.24
IUPAC Name1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol
SMILES[2H]C([2H])(Oc1cccc(C)c1)C(O)CCC([2H])([2H])C([2H])([2H])c1ccc(OC)c(OC)c1
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/i4D2,8D2,15D2
InChIKeyOXAGHCVBQFNTPQ-JCIJSTPUSA-N
XLogP4.16
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol with MolForge

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Related Compounds

2,5,5,6,6-pentadeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol
CID 161010945
3,3,5,5,6,6-hexadeuterio-6-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol
CID 158056743
6-[3,4-bis(trideuteriomethoxy)phenyl]-3,3,5,5,6,6-hexadeuterio-1-(3-methylphenoxy)hexan-2-ol
CID 158056746
bis(6-[3,4-bis(trideuteriomethoxy)phenyl]-5,5-dideuterio-1-(3-methylphenoxy)hexan-2-ol);5,5-dideuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol;bis(5,5-dideuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol);bis(5,5-dideuterio-6-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol)
CID 158056747
1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol
CID 161010917
6-[3,4-bis(trideuteriomethoxy)phenyl]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol
CID 161010907
6-[3,4-bis(trideuteriomethoxy)phenyl]-1,1,2,5,5-pentadeuterio-1-(3-methylphenoxy)hexan-2-ol
CID 161010927
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
bis(6-[3,4-bis(trideuteriomethoxy)phenyl]-3,3-dideuterio-1-(3-methylphenoxy)hexan-2-ol);bis(3,3-dideuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol);bis(3,3-dideuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol);bis(3,3-dideuterio-6-[4-methoxy-3-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol)
CID 161010937
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium
CID 36690918
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
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

Frequently Asked Questions

What is the IUPAC name of 1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol?
The IUPAC name of 1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol (CID 161010895) is 1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol.
What is the SMILES notation for 1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol?
The canonical SMILES for 1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol is [2H]C([2H])(Oc1cccc(C)c1)C(O)CCC([2H])([2H])C([2H])([2H])c1ccc(OC)c(OC)c1.
What is the InChIKey of 1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol?
The InChIKey is OXAGHCVBQFNTPQ-JCIJSTPUSA-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/i4D2,8D2,15D2.
What are the key properties of 1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol?
1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol has a molecular weight of 350.49 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,5,5,6,6-hexadeuterio-6-(3,4-dimethoxyphenyl)-1-(3-methylphenoxy)hexan-2-ol is sourced from PubChem (CID 161010895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).