1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole

C18H28N2O3 — CID 102132006

IUPAC1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole
SMILESCC(C)(C)C1(C(C)(C)C)OCC2OC(n3ccnc3)C=CC2O1
InChIInChI=1S/C18H28N2O3/c1-16(2,3)18(17(4,5)6)21-11-14-13(23-18)7-8-15(22-14)20-10-9-19-12-20/h7-10,12-15H,11H2,1-6H3
InChIKeyCKEGGPLZKBCOBQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.54
Rot. Bonds1

About 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole

1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole (PubChem CID 102132006) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole.

Molecular Properties

Compound Name1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole
PubChem CID102132006
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole
SMILESCC(C)(C)C1(C(C)(C)C)OCC2OC(n3ccnc3)C=CC2O1
InChIInChI=1S/C18H28N2O3/c1-16(2,3)18(17(4,5)6)21-11-14-13(23-18)7-8-15(22-14)20-10-9-19-12-20/h7-10,12-15H,11H2,1-6H3
InChIKeyCKEGGPLZKBCOBQ-UHFFFAOYSA-N
XLogP3.54
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole?
The IUPAC name of 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole (CID 102132006) is 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole.
What is the SMILES notation for 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole?
The canonical SMILES for 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole is CC(C)(C)C1(C(C)(C)C)OCC2OC(n3ccnc3)C=CC2O1.
What is the InChIKey of 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole?
The InChIKey is CKEGGPLZKBCOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-16(2,3)18(17(4,5)6)21-11-14-13(23-18)7-8-15(22-14)20-10-9-19-12-20/h7-10,12-15H,11H2,1-6H3.
What are the key properties of 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole?
1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole has a molecular weight of 320.43 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl)imidazole is sourced from PubChem (CID 102132006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).