[(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate

C32H30N4O5 — CID 146027786

About [(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate

[(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate (PubChem CID 146027786) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is [(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate
• PubChem CID: 146027786
• Molecular Formula: C32H30N4O5
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.22
• IUPAC Name: [(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate
• SMILES: [H]/N=C/C1OC(COC(=O)c2ccccc2)C(OCc2ccc3ccccc3c2)[C@@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C32H30N4O5/c33-18-27-29(35-36-34)31(39-19-22-9-3-1-4-10-22)30(28(41-27)21-40-32(37)25-12-5-2-6-13-25)38-20-23-15-16-24-11-7-8-14-26(24)17-23/h1-18,27-31,33H,19-21H2/b33-18+/t27?,28?,29-,30?,31-/m0/s1
• InChIKey: CDQTZJQEYFEZEZ-NBBBAESBSA-N
• XLogP: 6.26
• TPSA: 126.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate (CID 146027786) is [(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate is [H]/N=C/C1OC(COC(=O)c2ccccc2)C(OCc2ccc3ccccc3c2)[C@@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].

What is the InChIKey of [(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate?

The InChIKey is CDQTZJQEYFEZEZ-NBBBAESBSA-N. The full InChI is InChI=1S/C32H30N4O5/c33-18-27-29(35-36-34)31(39-19-22-9-3-1-4-10-22)30(28(41-27)21-40-32(37)25-12-5-2-6-13-25)38-20-23-15-16-24-11-7-8-14-26(24)17-23/h1-18,27-31,33H,19-21H2/b33-18+/t27?,28?,29-,30?,31-/m0/s1.

What are the key properties of [(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate?

[(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate has a molecular weight of 550.62 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S)-5-azido-6-methanimidoyl-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 146027786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).