[(2R,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C36H57NO11 — CID 50936815

About [(2R,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 50936815) has the molecular formula C36H57NO11 and a molecular weight of 679.85 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 50936815
• Molecular Formula: C36H57NO11
• Molecular Weight: 679.85 g/mol
• Exact Mass: 679.39
• IUPAC Name: [(2R,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(=O)C1CCC2CC(=O)CC1N2C1O[C@H](COC(=O)C(C)(C)C)[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/C36H57NO11/c1-19(38)22-15-14-20-16-21(39)17-23(22)37(20)28-27(48-32(43)36(11,12)13)26(47-31(42)35(8,9)10)25(46-30(41)34(5,6)7)24(45-28)18-44-29(40)33(2,3)4/h20,22-28H,14-18H2,1-13H3/t20?,22?,23?,24-,25+,26+,27-,28?/m1/s1
• InChIKey: LNJCUTZTLPKKTJ-HZLCBDOASA-N
• XLogP: 4.58
• TPSA: 151.81 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.85
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 50936815) is [(2R,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)C1CCC2CC(=O)CC1N2C1O[C@H](COC(=O)C(C)(C)C)[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,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is LNJCUTZTLPKKTJ-HZLCBDOASA-N. The full InChI is InChI=1S/C36H57NO11/c1-19(38)22-15-14-20-16-21(39)17-23(22)37(20)28-27(48-32(43)36(11,12)13)26(47-31(42)35(8,9)10)25(46-30(41)34(5,6)7)24(45-28)18-44-29(40)33(2,3)4/h20,22-28H,14-18H2,1-13H3/t20?,22?,23?,24-,25+,26+,27-,28?/m1/s1.

What are the key properties of [(2R,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 679.85 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R)-6-(2-acetyl-7-oxo-9-azabicyclo[3.3.1]nonan-9-yl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 50936815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).