[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate

C24H25F2N3O7 — CID 11540670

IUPAC[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H](OCc1ccccc1)C(F)(F)[C@@H](COC(=O)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C24H25F2N3O7/c1-16(30)33-14-20(36-17(2)31)22(34-13-18-9-5-3-6-10-18)24(25,26)21(28-29-27)15-35-23(32)19-11-7-4-8-12-19/h3-12,20-22H,13-15H2,1-2H3/t20-,21+,22+/m0/s1
InChIKeyVGOZAJMFVGEEEU-BHDDXSALSA-N
MW505.47 g/mol
LogP4.24
Rot. Bonds13

About [(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate

[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate (PubChem CID 11540670) has the molecular formula C24H25F2N3O7 and a molecular weight of 505.47 g/mol. Its IUPAC name is [(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate.

Molecular Properties

Compound Name[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate
PubChem CID11540670
Molecular FormulaC24H25F2N3O7
Molecular Weight505.47 g/mol
Exact Mass505.17
IUPAC Name[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@@H](OCc1ccccc1)C(F)(F)[C@@H](COC(=O)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C24H25F2N3O7/c1-16(30)33-14-20(36-17(2)31)22(34-13-18-9-5-3-6-10-18)24(25,26)21(28-29-27)15-35-23(32)19-11-7-4-8-12-19/h3-12,20-22H,13-15H2,1-2H3/t20-,21+,22+/m0/s1
InChIKeyVGOZAJMFVGEEEU-BHDDXSALSA-N
XLogP4.24
TPSA136.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze [(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate with MolForge

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Related Compounds

[(2S,3S,4R,5R)-5-azido-3-benzoyloxy-4-fluoro-tetrahydrofuran-2-yl]methyl benzoate
CID 489480
[(1R,2R,4S,6E)-2-azido-4-hydroxy-6-(2-methoxy-2-oxoethylidene)cyclohexyl] benzoate
CID 10640231
[(2S,3S)-3-azido-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl] benzoate
CID 11222691
(5-Azido-3-benzoyloxy-4-fluoro-tetrahydrofuran-2-yl)methyl benzoate
CID 489481
[(2R,4R,5R)-2-azido-6-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-5-methylsulfonyloxy-4-phenylmethoxyhexyl] benzoate
CID 11520075
[(2S,4R)-2-azido-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-phenylmethoxybutyl] benzoate
CID 11554409
[(2R)-2-[(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-azidoethyl] benzoate
CID 15221395
[(2R,3R,4R,5R,6S)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 102322667
2,3-di-O-benzoyl-4-deoxy-4-fluoro-d-xylopyranosyl azide
CID 129847371
[(3aR,5R,6R,6aR)-5-[(1R)-1-azido-2-(trifluoromethylsulfonyloxy)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 134881088
[(1S)-1-[(2S,3R,4S,5R)-3-azido-5-fluoro-4-methoxyoxolan-2-yl]ethyl] benzoate
CID 134933589
[(2R,3R,4R,5R,6R)-5-azido-6-fluoro-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] 2,2,3,3,3-pentafluoropropanoate
CID 134938077

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate?
The IUPAC name of [(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate (CID 11540670) is [(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate.
What is the SMILES notation for [(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate?
The canonical SMILES for [(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate is CC(=O)OC[C@H](OC(C)=O)[C@@H](OCc1ccccc1)C(F)(F)[C@@H](COC(=O)c1ccccc1)N=[N+]=[N-].
What is the InChIKey of [(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate?
The InChIKey is VGOZAJMFVGEEEU-BHDDXSALSA-N. The full InChI is InChI=1S/C24H25F2N3O7/c1-16(30)33-14-20(36-17(2)31)22(34-13-18-9-5-3-6-10-18)24(25,26)21(28-29-27)15-35-23(32)19-11-7-4-8-12-19/h3-12,20-22H,13-15H2,1-2H3/t20-,21+,22+/m0/s1.
What are the key properties of [(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate?
[(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate has a molecular weight of 505.47 g/mol, XLogP of 4.24, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S)-5,6-diacetyloxy-2-azido-3,3-difluoro-4-phenylmethoxyhexyl] benzoate is sourced from PubChem (CID 11540670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).