8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene

C21H23NO3 — CID 59572973

IUPAC8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2cocc2Oc2c1coc2C
InChIInChI=1S/C21H23NO3/c1-12-7-15(21(4,5)6)8-13(2)19(12)22-16-9-23-11-18(16)25-20-14(3)24-10-17(20)22/h7-11H,1-6H3
InChIKeyMSCLWTVMGUQFKS-UHFFFAOYSA-N
MW337.42 g/mol
LogP6.67
Rot. Bonds1

About 8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene

8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene (PubChem CID 59572973) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene.

Molecular Properties

Compound Name8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
PubChem CID59572973
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2cocc2Oc2c1coc2C
InChIInChI=1S/C21H23NO3/c1-12-7-15(21(4,5)6)8-13(2)19(12)22-16-9-23-11-18(16)25-20-14(3)24-10-17(20)22/h7-11H,1-6H3
InChIKeyMSCLWTVMGUQFKS-UHFFFAOYSA-N
XLogP6.67
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.42
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene with MolForge

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Related Compounds

9-(4-Tert-butyl-2,6-dimethylphenyl)-3,6-dimethylfuro[3,4-b][1,4]benzoxazine
CID 59572292
9-(4-Tert-butyl-2,6-dimethylphenyl)-3-methylfuro[3,4-b][1,4]benzoxazine
CID 59572358
9-(2,4,6-Trimethylphenyl)furo[3,4-b][1,4]benzoxazine
CID 59572366
2-(4-Tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
CID 59572739
9-(4-Tert-butyl-2,6-dimethylphenyl)-1,6-dimethylfuro[3,4-b][1,4]benzoxazine
CID 59572750
8-(4-Tert-butyl-2,6-dimethylphenyl)-5-methyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
CID 59572821
2-(2,4,6-Trimethylphenyl)-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
CID 59572829
2-(4-Tert-butyl-2,6-dimethylphenyl)-5-methyl-4,8,12-trioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
CID 59572885
8-(2,4,6-Trimethylphenyl)-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 59573108
8-(4-Tert-butyl-2,6-dimethylphenyl)-6,10-dimethyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 59573129
8-(4-Tert-butyl-2,6-dimethylphenyl)-5,11-dimethyl-2,4,12-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
CID 59573172
8-(4-Tert-butyl-2,6-dimethylphenyl)-4,12-dimethyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 59573220

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The IUPAC name of 8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene (CID 59572973) is 8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene.
What is the SMILES notation for 8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The canonical SMILES for 8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene is Cc1cc(C(C)(C)C)cc(C)c1N1c2cocc2Oc2c1coc2C.
What is the InChIKey of 8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
The InChIKey is MSCLWTVMGUQFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-12-7-15(21(4,5)6)8-13(2)19(12)22-16-9-23-11-18(16)25-20-14(3)24-10-17(20)22/h7-11H,1-6H3.
What are the key properties of 8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene?
8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene has a molecular weight of 337.42 g/mol, XLogP of 6.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene is sourced from PubChem (CID 59572973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).