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

C22H25NO3 — CID 59573220

IUPAC8-(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
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2coc(C)c2Oc2c1coc2C
InChIInChI=1S/C22H25NO3/c1-12-8-16(22(5,6)7)9-13(2)19(12)23-17-10-24-14(3)20(17)26-21-15(4)25-11-18(21)23/h8-11H,1-7H3
InChIKeyATOJNNVAVPDBOE-UHFFFAOYSA-N
MW351.45 g/mol
LogP6.98
Rot. Bonds1

About 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

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 (PubChem CID 59573220) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID59573220
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name8-(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
SMILESCc1cc(C(C)(C)C)cc(C)c1N1c2coc(C)c2Oc2c1coc2C
InChIInChI=1S/C22H25NO3/c1-12-8-16(22(5,6)7)9-13(2)19(12)23-17-10-24-14(3)20(17)26-21-15(4)25-11-18(21)23/h8-11H,1-7H3
InChIKeyATOJNNVAVPDBOE-UHFFFAOYSA-N
XLogP6.98
TPSA38.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(C)(C)C)cc(C)c1N1c2coc(C)c2Oc2c1coc2C.
What is the InChIKey of 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?
The InChIKey is ATOJNNVAVPDBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-12-8-16(22(5,6)7)9-13(2)19(12)23-17-10-24-14(3)20(17)26-21-15(4)25-11-18(21)23/h8-11H,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 351.45 g/mol, XLogP of 6.98, 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)-4,12-dimethyl-2,5,11-trioxa-8-azatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene is sourced from PubChem (CID 59573220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).