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

C21H28O4 — CID 160931787

IUPAC2,5,5-trideuterio-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([2H])(O)CCC([2H])([2H])Cc2c([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/i2D3,4D2,6D,7D,10D,11D,12D,13D,14D,18D
InChIKeyOXAGHCVBQFNTPQ-ZODLCVPBSA-N
MW357.53 g/mol
LogP4.16
Rot. Bonds11

About 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

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 (PubChem CID 160931787) has the molecular formula C21H28O4 and a molecular weight of 357.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5,5-trideuterio-1-(2,3,4,6-tetradeuterio-5-methylphenoxy)-6-[2,3,6-trideuterio-5-methoxy-4-(trideuteriomethoxy)phenyl]hexan-2-ol
PubChem CID160931787
Molecular FormulaC21H28O4
Molecular Weight357.53 g/mol
Exact Mass357.28
IUPAC Name2,5,5-trideuterio-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([2H])(O)CCC([2H])([2H])Cc2c([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/i2D3,4D2,6D,7D,10D,11D,12D,13D,14D,18D
InChIKeyOXAGHCVBQFNTPQ-ZODLCVPBSA-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 ≤ 500357.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c(C)c([2H])c(OCC([2H])(O)CCC([2H])([2H])Cc2c([2H])c([2H])c(OC([2H])([2H])[2H])c(OC)c2[2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is OXAGHCVBQFNTPQ-ZODLCVPBSA-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,10D,11D,12D,13D,14D,18D.
What are the key properties of 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?
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 has a molecular weight of 357.53 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 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 is sourced from PubChem (CID 160931787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).