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

C21H28O4 — CID 161010917

IUPAC1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol
SMILES[2H]C([2H])([2H])Oc1ccc(CCCC([2H])([2H])C(O)C([2H])([2H])Oc2cccc(C)c2)cc1OC
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/i2D3,9D2,15D2
InChIKeyOXAGHCVBQFNTPQ-RPUYDRJOSA-N
MW351.49 g/mol
LogP4.16
Rot. Bonds11

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

1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol (PubChem CID 161010917) has the molecular formula C21H28O4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol.

Molecular Properties

Compound Name1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol
PubChem CID161010917
Molecular FormulaC21H28O4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol
SMILES[2H]C([2H])([2H])Oc1ccc(CCCC([2H])([2H])C(O)C([2H])([2H])Oc2cccc(C)c2)cc1OC
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/i2D3,9D2,15D2
InChIKeyOXAGHCVBQFNTPQ-RPUYDRJOSA-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 ≤ 500351.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
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]-1,1,2,5,5-pentadeuterio-1-(3-methylphenoxy)hexan-2-ol
CID 161010927
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]-3,3,5,5,6,6-hexadeuterio-1-(3-methylphenoxy)hexan-2-ol
CID 158056746
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
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]-2,3,3,5,5,6,6-heptadeuterio-1-(3-methylphenoxy)hexan-2-ol
CID 161010907
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]azanium
CID 36690918
1,2-dimethoxy-4-[3-(3-methylphenyl)propyl]benzene
CID 90949774

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol?
The IUPAC name of 1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol (CID 161010917) is 1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol.
What is the SMILES notation for 1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol?
The canonical SMILES for 1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol is [2H]C([2H])([2H])Oc1ccc(CCCC([2H])([2H])C(O)C([2H])([2H])Oc2cccc(C)c2)cc1OC.
What is the InChIKey of 1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol?
The InChIKey is OXAGHCVBQFNTPQ-RPUYDRJOSA-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/i2D3,9D2,15D2.
What are the key properties of 1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol?
1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol has a molecular weight of 351.49 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 1,1,3,3-tetradeuterio-6-[3-methoxy-4-(trideuteriomethoxy)phenyl]-1-(3-methylphenoxy)hexan-2-ol is sourced from PubChem (CID 161010917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).