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

C21H28O4 — CID 158257947

IUPAC1,2,3,5-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
SMILES[2H]OC([2H])(C([2H])([2H])CC([2H])([2H])C([2H])([2H])c1c([2H])c([2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c1[2H])C([2H])([2H])Oc1c([2H])c([2H])c([2H])c(C)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/i2D3,3D3,4D2,6D,7D,8D2,9D2,10D,11D,12D,13D,14D,15D2,18D,22D
InChIKeyOXAGHCVBQFNTPQ-UDSPNYFISA-N
MW367.59 g/mol
LogP4.16
Rot. Bonds13

About 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

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 (PubChem CID 158257947) has the molecular formula C21H28O4 and a molecular weight of 367.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2,3,5-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
PubChem CID158257947
Molecular FormulaC21H28O4
Molecular Weight367.59 g/mol
Exact Mass367.34
IUPAC Name1,2,3,5-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
SMILES[2H]OC([2H])(C([2H])([2H])CC([2H])([2H])C([2H])([2H])c1c([2H])c([2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c1[2H])C([2H])([2H])Oc1c([2H])c([2H])c([2H])c(C)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/i2D3,3D3,4D2,6D,7D,8D2,9D2,10D,11D,12D,13D,14D,15D2,18D,22D
InChIKeyOXAGHCVBQFNTPQ-UDSPNYFISA-N
XLogP4.16
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]OC([2H])(C([2H])([2H])CC([2H])([2H])C([2H])([2H])c1c([2H])c([2H])c(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])c1[2H])C([2H])([2H])Oc1c([2H])c([2H])c([2H])c(C)c1[2H].
What is the InChIKey of 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?
The InChIKey is OXAGHCVBQFNTPQ-UDSPNYFISA-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/i2D3,3D3,4D2,6D,7D,8D2,9D2,10D,11D,12D,13D,14D,15D2,18D,22D.
What are the key properties of 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?
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 has a molecular weight of 367.59 g/mol, XLogP of 4.16, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158257947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).