Di-tert-butyl [6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-yl]imidodicarbonate

C29H41BN2O9 — CID 86724247

About Di-tert-butyl [6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-yl]imidodicarbonate

Di-tert-butyl [6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-yl]imidodicarbonate (PubChem CID 86724247) has the molecular formula C29H41BN2O9 and a molecular weight of 572.46 g/mol.

Molecular Properties

• Compound Name: Di-tert-butyl [6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-yl]imidodicarbonate
• PubChem CID: 86724247
• Molecular Formula: C29H41BN2O9
• Molecular Weight: 572.46 g/mol
• Exact Mass: 572.29
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=NC2(CO1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1OCC21COC1
• InChI: InChI=1S/C29H41BN2O9/c1-24(2,3)38-22(33)32(23(34)39-25(4,5)6)21-31-29(17-37-21)19-13-18(30-40-26(7,8)27(9,10)41-30)11-12-20(19)36-16-28(29)14-35-15-28/h11-13H,14-17H2,1-10H3
• InChIKey: YOQWXNNNGBAZAM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 114.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Di-tert-butyl [6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-yl]imidodicarbonate?

The IUPAC name of Di-tert-butyl [6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-yl]imidodicarbonate (CID 86724247) is not available.

What is the SMILES notation for Di-tert-butyl [6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-yl]imidodicarbonate?

The canonical SMILES for Di-tert-butyl [6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-yl]imidodicarbonate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=NC2(CO1)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1OCC21COC1.

What is the InChIKey of Di-tert-butyl [6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-yl]imidodicarbonate?

The InChIKey is YOQWXNNNGBAZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41BN2O9/c1-24(2,3)38-22(33)32(23(34)39-25(4,5)6)21-31-29(17-37-21)19-13-18(30-40-26(7,8)27(9,10)41-30)11-12-20(19)36-16-28(29)14-35-15-28/h11-13H,14-17H2,1-10H3.

What are the key properties of Di-tert-butyl [6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-yl]imidodicarbonate?

Di-tert-butyl [6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-yl]imidodicarbonate has a molecular weight of 572.46 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Di-tert-butyl [6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dispiro[1,3-oxazole-4,4'-chromene-3',3''-oxetan]-2-yl]imidodicarbonate is sourced from PubChem (CID 86724247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).