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

C22H24FN3O5 — CID 102322668

IUPAC[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@H](F)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C22H24FN3O5/c1-15(27)30-20-18(14-28-12-16-8-4-2-5-9-16)31-22(23)19(25-26-24)21(20)29-13-17-10-6-3-7-11-17/h2-11,18-22H,12-14H2,1H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyFLIBQXQHKPBCKI-QMCAAQAGSA-N
MW429.45 g/mol
LogP4.09
Rot. Bonds9

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

[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 102322668) has the molecular formula C22H24FN3O5 and a molecular weight of 429.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
PubChem CID102322668
Molecular FormulaC22H24FN3O5
Molecular Weight429.45 g/mol
Exact Mass429.17
IUPAC Name[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@H](F)O[C@@H]1COCc1ccccc1
InChIInChI=1S/C22H24FN3O5/c1-15(27)30-20-18(14-28-12-16-8-4-2-5-9-16)31-22(23)19(25-26-24)21(20)29-13-17-10-6-3-7-11-17/h2-11,18-22H,12-14H2,1H3/t18-,19-,20+,21-,22-/m1/s1
InChIKeyFLIBQXQHKPBCKI-QMCAAQAGSA-N
XLogP4.09
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 102322668) is [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@H](F)O[C@@H]1COCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
The InChIKey is FLIBQXQHKPBCKI-QMCAAQAGSA-N. The full InChI is InChI=1S/C22H24FN3O5/c1-15(27)30-20-18(14-28-12-16-8-4-2-5-9-16)31-22(23)19(25-26-24)21(20)29-13-17-10-6-3-7-11-17/h2-11,18-22H,12-14H2,1H3/t18-,19-,20+,21-,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate?
[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 429.45 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 102322668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).