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

C23H22F5N3O6 — CID 134878444

IUPAC[(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
SMILES[N-]=[N+]=N[C@H]1C(O)O[C@H](COCc2ccccc2)[C@H](OC(=O)C(F)(F)C(F)(F)F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H22F5N3O6/c24-22(25,23(26,27)28)21(33)37-18-16(13-34-11-14-7-3-1-4-8-14)36-20(32)17(30-31-29)19(18)35-12-15-9-5-2-6-10-15/h1-10,16-20,32H,11-13H2/t16-,17-,18+,19-,20?/m1/s1
InChIKeyGQGXNRUHTSWJDD-QUIYGKKVSA-N
MW531.43 g/mol
LogP4.29
Rot. Bonds10

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

[(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 134878444) has the molecular formula C23H22F5N3O6 and a molecular weight of 531.43 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID134878444
Molecular FormulaC23H22F5N3O6
Molecular Weight531.43 g/mol
Exact Mass531.14
IUPAC Name[(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
SMILES[N-]=[N+]=N[C@H]1C(O)O[C@H](COCc2ccccc2)[C@H](OC(=O)C(F)(F)C(F)(F)F)[C@@H]1OCc1ccccc1
InChIInChI=1S/C23H22F5N3O6/c24-22(25,23(26,27)28)21(33)37-18-16(13-34-11-14-7-3-1-4-8-14)36-20(32)17(30-31-29)19(18)35-12-15-9-5-2-6-10-15/h1-10,16-20,32H,11-13H2/t16-,17-,18+,19-,20?/m1/s1
InChIKeyGQGXNRUHTSWJDD-QUIYGKKVSA-N
XLogP4.29
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(5-Amino-4-azido-3,6-bis-benzyloxy-tetrahydro-pyran-2-yl)-methanol
CID 20979040
(4,5-Diamino-3,6-bis-benzyloxy-tetrahydro-pyran-2-yl)-methanol
CID 20979039
(2R,3S,4S,5R,6S)-4-azido-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxan-3-ol
CID 177655189
(2R,3S,4S,5R,6R)-4-azido-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-[(4-fluorophenyl)methoxy]-2-(hydroxymethyl)oxan-3-ol
CID 177655360
[(2R,3S,4S,5R,6R)-4,5-diamino-3,6-dibenzyloxy-tetrahydropyran-2-yl]methanol
CID 485310
[(2R,3S,4S,5R,6R)-5-amino-4-azido-3,6-dibenzyloxy-tetrahydropyran-2-yl]methanol
CID 485311
D-Glucopyranose, 2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-1,6-diacetate
CID 12775727
[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 102322667
(2R,4aS,6S,7R,8S,8aR)-7-azido-8-fluoro-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934195
(2R,4aS,6S,7S,8R,8aR)-7-azido-8-fluoro-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934464
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate (CID 134878444) is [(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate is [N-]=[N+]=N[C@H]1C(O)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)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is GQGXNRUHTSWJDD-QUIYGKKVSA-N. The full InChI is InChI=1S/C23H22F5N3O6/c24-22(25,23(26,27)28)21(33)37-18-16(13-34-11-14-7-3-1-4-8-14)36-20(32)17(30-31-29)19(18)35-12-15-9-5-2-6-10-15/h1-10,16-20,32H,11-13H2/t16-,17-,18+,19-,20?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate?
[(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 531.43 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-azido-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 134878444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).