[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate

C37H50N4O9 — CID 122378088

About [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 122378088) has the molecular formula C37H50N4O9 and a molecular weight of 694.83 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 122378088
• Molecular Formula: C37H50N4O9
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.36
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc4ccccc4n3)nn2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
• InChI: InChI=1S/C37H50N4O9/c1-34(2,3)30(42)46-20-25-26(48-31(43)35(4,5)6)27(49-32(44)36(7,8)9)28(50-33(45)37(10,11)12)29(47-25)41-19-24(39-40-41)23-18-17-21-15-13-14-16-22(21)38-23/h13-19,25-29H,20H2,1-12H3/t25-,26-,27+,28-,29-/m1/s1
• InChIKey: GDIDWXKDTIZMNO-XYPQWYOHSA-N
• XLogP: 5.85
• TPSA: 158.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 122378088) is [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](n2cc(-c3ccc4ccccc4n3)nn2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is GDIDWXKDTIZMNO-XYPQWYOHSA-N. The full InChI is InChI=1S/C37H50N4O9/c1-34(2,3)30(42)46-20-25-26(48-31(43)35(4,5)6)27(49-32(44)36(7,8)9)28(50-33(45)37(10,11)12)29(47-25)41-19-24(39-40-41)23-18-17-21-15-13-14-16-22(21)38-23/h13-19,25-29H,20H2,1-12H3/t25-,26-,27+,28-,29-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 694.83 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(4-quinolin-2-yltriazol-1-yl)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 122378088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).