(2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

C41H41N3O5 — CID 16749076

About (2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane

(2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (PubChem CID 16749076) has the molecular formula C41H41N3O5 and a molecular weight of 655.80 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• PubChem CID: 16749076
• Molecular Formula: C41H41N3O5
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.30
• IUPAC Name: (2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
• SMILES: [N-]=[N+]=N[C@@H](c1ccccc1)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C41H41N3O5/c42-44-43-37(35-24-14-5-15-25-35)39-41(48-29-34-22-12-4-13-23-34)40(47-28-33-20-10-3-11-21-33)38(46-27-32-18-8-2-9-19-32)36(49-39)30-45-26-31-16-6-1-7-17-31/h1-25,36-41H,26-30H2/t36-,37+,38-,39+,40+,41+/m1/s1
• InChIKey: MZVHFJFMOYFYLL-MVHHKFNYSA-N
• XLogP: 8.78
• TPSA: 94.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The IUPAC name of (2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane (CID 16749076) is (2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane.

What is the SMILES notation for (2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The canonical SMILES for (2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is [N-]=[N+]=N[C@@H](c1ccccc1)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

The InChIKey is MZVHFJFMOYFYLL-MVHHKFNYSA-N. The full InChI is InChI=1S/C41H41N3O5/c42-44-43-37(35-24-14-5-15-25-35)39-41(48-29-34-22-12-4-13-23-34)40(47-28-33-20-10-3-11-21-33)38(46-27-32-18-8-2-9-19-32)36(49-39)30-45-26-31-16-6-1-7-17-31/h1-25,36-41H,26-30H2/t36-,37+,38-,39+,40+,41+/m1/s1.

What are the key properties of (2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane?

(2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane has a molecular weight of 655.80 g/mol, XLogP of 8.78, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-2-[(S)-azido(phenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 16749076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).