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

C36H55NO9 — CID 134971941

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

[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-phenylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 134971941) has the molecular formula C36H55NO9 and a molecular weight of 645.83 g/mol. Its IUPAC name is [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-phenylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-phenylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 134971941
• Molecular Formula: C36H55NO9
• Molecular Weight: 645.83 g/mol
• Exact Mass: 645.39
• IUPAC Name: [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-phenylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: C=CC[C@H](N[C@@H]1OC(COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C36H55NO9/c1-14-18-23(22-19-16-15-17-20-22)37-28-27(46-32(41)36(11,12)13)26(45-31(40)35(8,9)10)25(44-30(39)34(5,6)7)24(43-28)21-42-29(38)33(2,3)4/h14-17,19-20,23-28,37H,1,18,21H2,2-13H3/t23-,24?,25-,26?,27?,28+/m0/s1
• InChIKey: LCBMZNSMIISXPB-JMAJILNNSA-N
• XLogP: 6.08
• TPSA: 126.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.83
LogP ≤ 5	6.08
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 [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-phenylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-phenylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 134971941) is [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-phenylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-phenylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is C=CC[C@H](N[C@@H]1OC(COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)c1ccccc1.

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

The InChIKey is LCBMZNSMIISXPB-JMAJILNNSA-N. The full InChI is InChI=1S/C36H55NO9/c1-14-18-23(22-19-16-15-17-20-22)37-28-27(46-32(41)36(11,12)13)26(45-31(40)35(8,9)10)25(44-30(39)34(5,6)7)24(43-28)21-42-29(38)33(2,3)4/h14-17,19-20,23-28,37H,1,18,21H2,2-13H3/t23-,24?,25-,26?,27?,28+/m0/s1.

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

[(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-phenylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 645.83 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[[(1S)-1-phenylbut-3-enyl]amino]oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134971941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).