6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol

C21H28O4 — CID 158553104

IUPAC6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol
SMILES[2H]c1c([2H])c(C)c([2H])c(OCC(O)CCCC([2H])([2H])c2c([2H])c([2H])c(OC([2H])([2H])[2H])c(OC)c2[2H])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/i2D3,6D,7D,8D2,10D,11D,12D,13D,14D
InChIKeyOXAGHCVBQFNTPQ-MJCQXVRISA-N
MW356.52 g/mol
LogP4.16
Rot. Bonds11

About 6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol

6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol (PubChem CID 158553104) has the molecular formula C21H28O4 and a molecular weight of 356.52 g/mol. Its IUPAC name is 6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol.

Molecular Properties

Compound Name6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol
PubChem CID158553104
Molecular FormulaC21H28O4
Molecular Weight356.52 g/mol
Exact Mass356.27
IUPAC Name6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol
SMILES[2H]c1c([2H])c(C)c([2H])c(OCC(O)CCCC([2H])([2H])c2c([2H])c([2H])c(OC([2H])([2H])[2H])c(OC)c2[2H])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/i2D3,6D,7D,8D2,10D,11D,12D,13D,14D
InChIKeyOXAGHCVBQFNTPQ-MJCQXVRISA-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 ≤ 500356.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol?
The IUPAC name of 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) is 6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol.
What is the SMILES notation for 6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol?
The canonical SMILES for 6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol is [2H]c1c([2H])c(C)c([2H])c(OCC(O)CCCC([2H])([2H])c2c([2H])c([2H])c(OC([2H])([2H])[2H])c(OC)c2[2H])c1[2H].
What is the InChIKey of 6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol?
The InChIKey is OXAGHCVBQFNTPQ-MJCQXVRISA-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/i2D3,6D,7D,8D2,10D,11D,12D,13D,14D.
What are the key properties of 6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol?
6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol has a molecular weight of 356.52 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 6,6-dideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol is sourced from PubChem (CID 158553104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).