1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one

C23H26IN3O4 — CID 102192103

About 1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one

1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one (PubChem CID 102192103) has the molecular formula C23H26IN3O4 and a molecular weight of 535.38 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one
• PubChem CID: 102192103
• Molecular Formula: C23H26IN3O4
• Molecular Weight: 535.38 g/mol
• Exact Mass: 535.10
• IUPAC Name: 1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one
• SMILES: CC(=O)C[C@@H]1O[C@H](CI)[C@@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@H]1OCc1ccccc1
• InChI: InChI=1S/C23H26IN3O4/c1-16(28)12-19-22(29-14-17-8-4-2-5-9-17)21(26-27-25)23(20(13-24)31-19)30-15-18-10-6-3-7-11-18/h2-11,19-23H,12-15H2,1H3/t19-,20+,21-,22-,23+/m0/s1
• InChIKey: LYCMEXLJLLEKIT-MFKCLSPESA-N
• XLogP: 5.02
• TPSA: 93.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.38
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one?

The IUPAC name of 1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one (CID 102192103) is 1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one.

What is the SMILES notation for 1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one?

The canonical SMILES for 1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one is CC(=O)C[C@@H]1O[C@H](CI)[C@@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@H]1OCc1ccccc1.

What is the InChIKey of 1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one?

The InChIKey is LYCMEXLJLLEKIT-MFKCLSPESA-N. The full InChI is InChI=1S/C23H26IN3O4/c1-16(28)12-19-22(29-14-17-8-4-2-5-9-17)21(26-27-25)23(20(13-24)31-19)30-15-18-10-6-3-7-11-18/h2-11,19-23H,12-15H2,1H3/t19-,20+,21-,22-,23+/m0/s1.

What are the key properties of 1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one?

1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one has a molecular weight of 535.38 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one is sourced from PubChem (CID 102192103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).