[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-naphthalen-2-ylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

C40H57NO9 — CID 14682928

About [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-naphthalen-2-ylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-naphthalen-2-ylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 14682928) has the molecular formula C40H57NO9 and a molecular weight of 695.89 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-naphthalen-2-ylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-naphthalen-2-ylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 14682928
• Molecular Formula: C40H57NO9
• Molecular Weight: 695.89 g/mol
• Exact Mass: 695.40
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-naphthalen-2-ylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: C=CC[C@H](N[C@@H]1O[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)c1ccc2ccccc2c1
• InChI: InChI=1S/C40H57NO9/c1-14-17-27(26-21-20-24-18-15-16-19-25(24)22-26)41-32-31(50-36(45)40(11,12)13)30(49-35(44)39(8,9)10)29(48-34(43)38(5,6)7)28(47-32)23-46-33(42)37(2,3)4/h14-16,18-22,27-32,41H,1,17,23H2,2-13H3/t27-,28+,29-,30-,31+,32+/m0/s1
• InChIKey: AYSNRAINBZAYSV-BUOONKCFSA-N
• XLogP: 7.23
• TPSA: 126.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.89
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-naphthalen-2-ylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 14682928) is [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-naphthalen-2-ylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-naphthalen-2-ylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is C=CC[C@H](N[C@@H]1O[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)c1ccc2ccccc2c1.

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

The InChIKey is AYSNRAINBZAYSV-BUOONKCFSA-N. The full InChI is InChI=1S/C40H57NO9/c1-14-17-27(26-21-20-24-18-15-16-19-25(24)22-26)41-32-31(50-36(45)40(11,12)13)30(49-35(44)39(8,9)10)29(48-34(43)38(5,6)7)28(47-32)23-46-33(42)37(2,3)4/h14-16,18-22,27-32,41H,1,17,23H2,2-13H3/t27-,28+,29-,30-,31+,32+/m0/s1.

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

[(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-naphthalen-2-ylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 695.89 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-naphthalen-2-ylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 14682928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).