[(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C23H32FN3O6 — CID 59016527

IUPAC[(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1O[C@@H](OCc2ccccc2)C(N=[N+]=[N-])[C@@H](OC(=O)C(C)(C)C)[C@H]1F
InChIInChI=1S/C23H32FN3O6/c1-22(2,3)20(28)31-13-15-16(24)18(33-21(29)23(4,5)6)17(26-27-25)19(32-15)30-12-14-10-8-7-9-11-14/h7-11,15-19H,12-13H2,1-6H3/t15?,16-,17?,18-,19+/m0/s1
InChIKeyFBVKCJWQFKTFBM-NXANPBQISA-N
MW465.52 g/mol
LogP4.49
Rot. Bonds7

About [(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 59016527) has the molecular formula C23H32FN3O6 and a molecular weight of 465.52 g/mol. Its IUPAC name is [(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID59016527
Molecular FormulaC23H32FN3O6
Molecular Weight465.52 g/mol
Exact Mass465.23
IUPAC Name[(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1O[C@@H](OCc2ccccc2)C(N=[N+]=[N-])[C@@H](OC(=O)C(C)(C)C)[C@H]1F
InChIInChI=1S/C23H32FN3O6/c1-22(2,3)20(28)31-13-15-16(24)18(33-21(29)23(4,5)6)17(26-27-25)19(32-15)30-12-14-10-8-7-9-11-14/h7-11,15-19H,12-13H2,1-6H3/t15?,16-,17?,18-,19+/m0/s1
InChIKeyFBVKCJWQFKTFBM-NXANPBQISA-N
XLogP4.49
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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(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
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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 59016527) is [(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1O[C@@H](OCc2ccccc2)C(N=[N+]=[N-])[C@@H](OC(=O)C(C)(C)C)[C@H]1F.
What is the InChIKey of [(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is FBVKCJWQFKTFBM-NXANPBQISA-N. The full InChI is InChI=1S/C23H32FN3O6/c1-22(2,3)20(28)31-13-15-16(24)18(33-21(29)23(4,5)6)17(26-27-25)19(32-15)30-12-14-10-8-7-9-11-14/h7-11,15-19H,12-13H2,1-6H3/t15?,16-,17?,18-,19+/m0/s1.
What are the key properties of [(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 465.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R)-5-azido-4-(2,2-dimethylpropanoyloxy)-3-fluoro-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59016527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).