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

C23H21F6N3O5 — CID 102322667

IUPAC[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
SMILES[N-]=[N+]=NC1[C@H](F)O[C@H](COCc2ccccc2)[C@H](OC(=O)C(F)(F)C(F)(F)F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H21F6N3O5/c24-20-17(31-32-30)19(35-12-15-9-5-2-6-10-15)18(37-21(33)22(25,26)23(27,28)29)16(36-20)13-34-11-14-7-3-1-4-8-14/h1-10,16-20H,11-13H2/t16-,17?,18+,19-,20-/m1/s1
InChIKeyGQTWLHMXXAKIRM-DCEJWKFYSA-N
MW533.43 g/mol
LogP5.27
Rot. Bonds10

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

[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 102322667) has the molecular formula C23H21F6N3O5 and a molecular weight of 533.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID102322667
Molecular FormulaC23H21F6N3O5
Molecular Weight533.43 g/mol
Exact Mass533.14
IUPAC Name[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
SMILES[N-]=[N+]=NC1[C@H](F)O[C@H](COCc2ccccc2)[C@H](OC(=O)C(F)(F)C(F)(F)F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H21F6N3O5/c24-20-17(31-32-30)19(35-12-15-9-5-2-6-10-15)18(37-21(33)22(25,26)23(27,28)29)16(36-20)13-34-11-14-7-3-1-4-8-14/h1-10,16-20H,11-13H2/t16-,17?,18+,19-,20-/m1/s1
InChIKeyGQTWLHMXXAKIRM-DCEJWKFYSA-N
XLogP5.27
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.43
LogP ≤ 55.27
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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

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Related Compounds

D-Glucopyranose, 2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-1,6-diacetate
CID 12775727
[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate
CID 11540670
(3R,4R,5R,6R)-3-azido-2-fluoro-6-methyl-4,5-bis(phenylmethoxy)oxane
CID 12041215
2,3-di-O-benzoyl-4-deoxy-4-fluoro-d-xylopyranosyl azide
CID 129847371
[(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 134878444
[(2R,3R,4R,5R,6R)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 134938077
[(3R,6S)-6-acetyloxy-5-azido-4-fluoro-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 135024293
allyl 6-azido-3,4-di-O-benzyl-2,6-dideoxy-2,2-difluoro-beta-d-arabino-hexopyranoside
CID 155804117
allyl 6-azido-2,4-di-O-benzyl-3,6-dideoxy-3,3-difluoro-beta-d-ribo-hexopyranoside
CID 155804118
6-O-Acetyl-2-azido-3,4-di-O-benzyl-2-deoxy-D-glucopyranose
CID 16210715
(2R,3R,4R,5S,6R)-3-azido-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10457741
[(2R,3S,4R,5R,6R)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 20753306

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] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate (CID 102322667) is [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate is [N-]=[N+]=NC1[C@H](F)O[C@H](COCc2ccccc2)[C@H](OC(=O)C(F)(F)C(F)(F)F)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is GQTWLHMXXAKIRM-DCEJWKFYSA-N. The full InChI is InChI=1S/C23H21F6N3O5/c24-20-17(31-32-30)19(35-12-15-9-5-2-6-10-15)18(37-21(33)22(25,26)23(27,28)29)16(36-20)13-34-11-14-7-3-1-4-8-14/h1-10,16-20H,11-13H2/t16-,17?,18+,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate?
[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 533.43 g/mol, XLogP of 5.27, 10 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] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 102322667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).