5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole

C49H92N2O3 — CID 158769713

IUPAC5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole
SMILESCC(C)(C)C1=C(C(C)(C)C)CNC1.CC(C)(C)C1=C(C(C)(C)C)COC1.CC(C)(C)C1=C(C(C)(C)C)OCCO1.CN1CC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C13H25N.C12H23N.C12H22O2.C12H22O/c1-12(2,3)10-8-14(7)9-11(10)13(4,5)6;1-11(2,3)9-7-13-8-10(9)12(4,5)6;1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;1-11(2,3)9-7-13-8-10(9)12(4,5)6/h8-9H2,1-7H3;13H,7-8H2,1-6H3;7-8H2,1-6H3;7-8H2,1-6H3
InChIKeyIPSCMJQGNSWOLZ-UHFFFAOYSA-N
MW757.29 g/mol
LogP13.04
Rot. Bonds

About 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole

5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole (PubChem CID 158769713) has the molecular formula C49H92N2O3 and a molecular weight of 757.29 g/mol. Its IUPAC name is 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole
PubChem CID158769713
Molecular FormulaC49H92N2O3
Molecular Weight757.29 g/mol
Exact Mass756.71
IUPAC Name5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole
SMILESCC(C)(C)C1=C(C(C)(C)C)CNC1.CC(C)(C)C1=C(C(C)(C)C)COC1.CC(C)(C)C1=C(C(C)(C)C)OCCO1.CN1CC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C13H25N.C12H23N.C12H22O2.C12H22O/c1-12(2,3)10-8-14(7)9-11(10)13(4,5)6;1-11(2,3)9-7-13-8-10(9)12(4,5)6;1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;1-11(2,3)9-7-13-8-10(9)12(4,5)6/h8-9H2,1-7H3;13H,7-8H2,1-6H3;7-8H2,1-6H3;7-8H2,1-6H3
InChIKeyIPSCMJQGNSWOLZ-UHFFFAOYSA-N
XLogP13.04
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.29
LogP ≤ 513.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole?
The IUPAC name of 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole (CID 158769713) is 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole.
What is the SMILES notation for 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole?
The canonical SMILES for 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole is CC(C)(C)C1=C(C(C)(C)C)CNC1.CC(C)(C)C1=C(C(C)(C)C)COC1.CC(C)(C)C1=C(C(C)(C)C)OCCO1.CN1CC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole?
The InChIKey is IPSCMJQGNSWOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N.C12H23N.C12H22O2.C12H22O/c1-12(2,3)10-8-14(7)9-11(10)13(4,5)6;1-11(2,3)9-7-13-8-10(9)12(4,5)6;1-11(2,3)9-10(12(4,5)6)14-8-7-13-9;1-11(2,3)9-7-13-8-10(9)12(4,5)6/h8-9H2,1-7H3;13H,7-8H2,1-6H3;7-8H2,1-6H3;7-8H2,1-6H3.
What are the key properties of 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole?
5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole has a molecular weight of 757.29 g/mol, XLogP of 13.04, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-2,3-dihydro-1,4-dioxine;3,4-ditert-butyl-2,5-dihydrofuran;3,4-ditert-butyl-2,5-dihydro-1H-pyrrole;3,4-ditert-butyl-1-methyl-2,5-dihydropyrrole is sourced from PubChem (CID 158769713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).