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

C28H28F3N3O7S — CID 132567064

IUPAC[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate
SMILES[N-]=[N+]=N[C@H]1[C@@H](OS(=O)(=O)C(F)(F)F)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H28F3N3O7S/c29-28(30,31)42(35,36)41-27-24(33-34-32)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-/m1/s1
InChIKeyVZCXEFFHLXSVAU-RFNQJFSXSA-N
MW607.61 g/mol
LogP5.64
Rot. Bonds13

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

[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate (PubChem CID 132567064) has the molecular formula C28H28F3N3O7S and a molecular weight of 607.61 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate
PubChem CID132567064
Molecular FormulaC28H28F3N3O7S
Molecular Weight607.61 g/mol
Exact Mass607.16
IUPAC Name[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate
SMILES[N-]=[N+]=N[C@H]1[C@@H](OS(=O)(=O)C(F)(F)F)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H28F3N3O7S/c29-28(30,31)42(35,36)41-27-24(33-34-32)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-/m1/s1
InChIKeyVZCXEFFHLXSVAU-RFNQJFSXSA-N
XLogP5.64
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.61
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate (CID 132567064) is [(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate is [N-]=[N+]=N[C@H]1[C@@H](OS(=O)(=O)C(F)(F)F)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate?
The InChIKey is VZCXEFFHLXSVAU-RFNQJFSXSA-N. The full InChI is InChI=1S/C28H28F3N3O7S/c29-28(30,31)42(35,36)41-27-24(33-34-32)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-/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate?
[(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate has a molecular weight of 607.61 g/mol, XLogP of 5.64, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 132567064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).