[(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate

C29H28Cl3N3O6 — CID 146030564

About [(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate

[(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate (PubChem CID 146030564) has the molecular formula C29H28Cl3N3O6 and a molecular weight of 620.92 g/mol. Its IUPAC name is [(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate.

Molecular Properties

• Compound Name: [(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate
• PubChem CID: 146030564
• Molecular Formula: C29H28Cl3N3O6
• Molecular Weight: 620.92 g/mol
• Exact Mass: 619.10
• IUPAC Name: [(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate
• SMILES: [N-]=[N+]=NC1C(OC(=O)C(Cl)(Cl)Cl)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C29H28Cl3N3O6/c30-29(31,32)28(36)41-27-24(34-35-33)26(39-18-22-14-8-3-9-15-22)25(38-17-21-12-6-2-7-13-21)23(40-27)19-37-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2/t23?,24?,25-,26+,27?/m0/s1
• InChIKey: WNMZGYOIQUDJET-LRIXJPIBSA-N
• XLogP: 6.69
• TPSA: 111.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.92
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate?

The IUPAC name of [(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate (CID 146030564) is [(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate.

What is the SMILES notation for [(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate?

The canonical SMILES for [(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate is [N-]=[N+]=NC1C(OC(=O)C(Cl)(Cl)Cl)OC(COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate?

The InChIKey is WNMZGYOIQUDJET-LRIXJPIBSA-N. The full InChI is InChI=1S/C29H28Cl3N3O6/c30-29(31,32)28(36)41-27-24(34-35-33)26(39-18-22-14-8-3-9-15-22)25(38-17-21-12-6-2-7-13-21)23(40-27)19-37-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2/t23?,24?,25-,26+,27?/m0/s1.

What are the key properties of [(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate?

[(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate has a molecular weight of 620.92 g/mol, XLogP of 6.69, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate is sourced from PubChem (CID 146030564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).