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

C17H28N2O3Si — CID 102131997

IUPAC1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)imidazole
SMILESCC(C)(C)[Si]1(C(C)(C)C)OCC2OC(n3ccnc3)C=CC2O1
InChIInChI=1S/C17H28N2O3Si/c1-16(2,3)23(17(4,5)6)20-11-14-13(22-23)7-8-15(21-14)19-10-9-18-12-19/h7-10,12-15H,11H2,1-6H3
InChIKeyCWWFQVRZEVRFSW-UHFFFAOYSA-N
MW336.51 g/mol
LogP3.79
Rot. Bonds1

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

1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)imidazole (PubChem CID 102131997) has the molecular formula C17H28N2O3Si and a molecular weight of 336.51 g/mol. Its IUPAC name is 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)imidazole.

Molecular Properties

Compound Name1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)imidazole
PubChem CID102131997
Molecular FormulaC17H28N2O3Si
Molecular Weight336.51 g/mol
Exact Mass336.19
IUPAC Name1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)imidazole
SMILESCC(C)(C)[Si]1(C(C)(C)C)OCC2OC(n3ccnc3)C=CC2O1
InChIInChI=1S/C17H28N2O3Si/c1-16(2,3)23(17(4,5)6)20-11-14-13(22-23)7-8-15(21-14)19-10-9-18-12-19/h7-10,12-15H,11H2,1-6H3
InChIKeyCWWFQVRZEVRFSW-UHFFFAOYSA-N
XLogP3.79
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 102131999
CID 102131999
CID 102132003
CID 102132003
CID 102132006
CID 102132006

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)imidazole?
The IUPAC name of 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)imidazole (CID 102131997) is 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)imidazole.
What is the SMILES notation for 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)imidazole?
The canonical SMILES for 1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)imidazole is CC(C)(C)[Si]1(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][1,3,2]dioxasilin-6-yl)imidazole?
The InChIKey is CWWFQVRZEVRFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3Si/c1-16(2,3)23(17(4,5)6)20-11-14-13(22-23)7-8-15(21-14)19-10-9-18-12-19/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][1,3,2]dioxasilin-6-yl)imidazole?
1-(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)imidazole has a molecular weight of 336.51 g/mol, XLogP of 3.79, 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][1,3,2]dioxasilin-6-yl)imidazole is sourced from PubChem (CID 102131997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).