[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate

C32H48N2O10 — CID 46374550

About [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate

[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46374550) has the molecular formula C32H48N2O10 and a molecular weight of 620.74 g/mol. Its IUPAC name is [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 46374550
• Molecular Formula: C32H48N2O10
• Molecular Weight: 620.74 g/mol
• Exact Mass: 620.33
• IUPAC Name: [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCC1OC(NC(=O)c2ccccn2)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
• InChI: InChI=1S/C32H48N2O10/c1-29(2,3)25(36)40-17-19-20(42-26(37)30(4,5)6)21(43-27(38)31(7,8)9)22(44-28(39)32(10,11)12)24(41-19)34-23(35)18-15-13-14-16-33-18/h13-16,19-22,24H,17H2,1-12H3,(H,34,35)
• InChIKey: ICJWOFSATDARPN-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 156.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.74
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 46374550) is [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1OC(NC(=O)c2ccccn2)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C.

What is the InChIKey of [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is ICJWOFSATDARPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O10/c1-29(2,3)25(36)40-17-19-20(42-26(37)30(4,5)6)21(43-27(38)31(7,8)9)22(44-28(39)32(10,11)12)24(41-19)34-23(35)18-15-13-14-16-33-18/h13-16,19-22,24H,17H2,1-12H3,(H,34,35).

What are the key properties of [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate?

[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 620.74 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(pyridine-2-carbonylamino)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46374550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).