[(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

C21H21N3O5Se — CID 10961745

IUPAC[(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H]([Se]c2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C21H21N3O5Se/c1-13(25)27-19-17(23-24-22)21(30-15-10-6-3-7-11-15)28-16-12-26-20(29-18(16)19)14-8-4-2-5-9-14/h2-11,16-21H,12H2,1H3/t16-,17+,18-,19-,20?,21-/m1/s1
InChIKeySAJLLEUWGDFGAG-FFKRPEIQSA-N
MW474.38 g/mol
LogP2.47
Rot. Bonds5

About [(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate

[(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (PubChem CID 10961745) has the molecular formula C21H21N3O5Se and a molecular weight of 474.38 g/mol. Its IUPAC name is [(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
PubChem CID10961745
Molecular FormulaC21H21N3O5Se
Molecular Weight474.38 g/mol
Exact Mass475.06
IUPAC Name[(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H]([Se]c2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C21H21N3O5Se/c1-13(25)27-19-17(23-24-22)21(30-15-10-6-3-7-11-15)28-16-12-26-20(29-18(16)19)14-8-4-2-5-9-14/h2-11,16-21H,12H2,1H3/t16-,17+,18-,19-,20?,21-/m1/s1
InChIKeySAJLLEUWGDFGAG-FFKRPEIQSA-N
XLogP2.47
TPSA102.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 52.47
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate with MolForge

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Related Compounds

[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 11037714
[(2R,4aR,6R,7R,8S,8aR)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] acetate
CID 125028382
[(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10897516
[(4aR,6R,7S,8R,8aS)-7,8-diazido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] benzoate
CID 51055879
(2S,4aR,6S,7S,8S,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 100900575
(6R,7R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 58097823
[(6S,7S,8aS)-7-azido-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 90050362
methyl 2-[(2S,4aR,6R,7R,7aR)-7-azido-2-phenyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]acetate
CID 139066671
methyl (6R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 164848593
(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 138516573
(2S,4aR,7R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 156682889
(6R,8R,8aR)-8-acetyloxy-7-azido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid;[(3R,4R)-3-acetyloxy-2-(3-aminopropoxymethyl)-5-methyloxan-4-yl] acetate
CID 91114835

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The IUPAC name of [(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate (CID 10961745) is [(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate.
What is the SMILES notation for [(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The canonical SMILES for [(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is CC(=O)O[C@@H]1[C@H](N=[N+]=[N-])[C@@H]([Se]c2ccccc2)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of [(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
The InChIKey is SAJLLEUWGDFGAG-FFKRPEIQSA-N. The full InChI is InChI=1S/C21H21N3O5Se/c1-13(25)27-19-17(23-24-22)21(30-15-10-6-3-7-11-15)28-16-12-26-20(29-18(16)19)14-8-4-2-5-9-14/h2-11,16-21H,12H2,1H3/t16-,17+,18-,19-,20?,21-/m1/s1.
What are the key properties of [(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate?
[(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate has a molecular weight of 474.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-6-phenylselanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate is sourced from PubChem (CID 10961745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).