[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate

C28H42N6O7 — CID 160877590

IUPAC[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate
SMILESCCC1O[C@@H](OC(C)=O)C(OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H]1C.CCC1O[C@H](OC(C)=O)C(C)[C@@H](N=[N+]=[N-])[C@@H]1C
InChIInChI=1S/C17H23N3O4.C11H19N3O3/c1-4-14-11(2)15(19-20-18)16(17(24-14)23-12(3)21)22-10-13-8-6-5-7-9-13;1-5-9-6(2)10(13-14-12)7(3)11(17-9)16-8(4)15/h5-9,11,14-17H,4,10H2,1-3H3;6-7,9-11H,5H2,1-4H3/t11-,14?,15+,16?,17-;6-,7?,9?,10+,11+/m11/s1
InChIKeySMPIEMDQKPSCHQ-AQILBOBISA-N
MW574.68 g/mol
LogP6.22
Rot. Bonds9

About [(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate

[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate (PubChem CID 160877590) has the molecular formula C28H42N6O7 and a molecular weight of 574.68 g/mol. Its IUPAC name is [(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate
PubChem CID160877590
Molecular FormulaC28H42N6O7
Molecular Weight574.68 g/mol
Exact Mass574.31
IUPAC Name[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate
SMILESCCC1O[C@@H](OC(C)=O)C(OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H]1C.CCC1O[C@H](OC(C)=O)C(C)[C@@H](N=[N+]=[N-])[C@@H]1C
InChIInChI=1S/C17H23N3O4.C11H19N3O3/c1-4-14-11(2)15(19-20-18)16(17(24-14)23-12(3)21)22-10-13-8-6-5-7-9-13;1-5-9-6(2)10(13-14-12)7(3)11(17-9)16-8(4)15/h5-9,11,14-17H,4,10H2,1-3H3;6-7,9-11H,5H2,1-4H3/t11-,14?,15+,16?,17-;6-,7?,9?,10+,11+/m11/s1
InChIKeySMPIEMDQKPSCHQ-AQILBOBISA-N
XLogP6.22
TPSA177.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze [(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate with MolForge

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Related Compounds

[(3S,4S,6S)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-3,6-diacetyloxy-4-azido-5-phenylmethoxyoxan-2-yl]methyl acetate
CID 158836513
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 11104112
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
(4R,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 70920316
[(2R,3S,4R,5R)-6-acetyloxy-5-azido-4-phenylmethoxy-3-prop-2-enoxyoxan-2-yl]methyl acetate
CID 102245198
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 89172691
1-[(2S,3R,4S,5S,6S)-4-azido-6-(iodomethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]propan-2-one
CID 102192103
[(3S,4R,6S)-5-azido-2-ethyl-6-fluoro-3-phenylmethoxyoxan-4-yl] benzoate
CID 59982649
[(3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] prop-1-en-2-yl carbonate
CID 10951852
[(1S,2S,3R,4S,5S,6S)-4-azido-3,5-bis(phenylmethoxy)-7-oxabicyclo[4.1.0]heptan-2-yl] N-methylcarbamate
CID 11091170

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate?
The IUPAC name of [(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate (CID 160877590) is [(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate.
What is the SMILES notation for [(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate?
The canonical SMILES for [(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate is CCC1O[C@@H](OC(C)=O)C(OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H]1C.CCC1O[C@H](OC(C)=O)C(C)[C@@H](N=[N+]=[N-])[C@@H]1C.
What is the InChIKey of [(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate?
The InChIKey is SMPIEMDQKPSCHQ-AQILBOBISA-N. The full InChI is InChI=1S/C17H23N3O4.C11H19N3O3/c1-4-14-11(2)15(19-20-18)16(17(24-14)23-12(3)21)22-10-13-8-6-5-7-9-13;1-5-9-6(2)10(13-14-12)7(3)11(17-9)16-8(4)15/h5-9,11,14-17H,4,10H2,1-3H3;6-7,9-11H,5H2,1-4H3/t11-,14?,15+,16?,17-;6-,7?,9?,10+,11+/m11/s1.
What are the key properties of [(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate?
[(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate has a molecular weight of 574.68 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-4-azido-6-ethyl-3,5-dimethyloxan-2-yl] acetate;[(2S,4S,5S)-4-azido-6-ethyl-5-methyl-3-phenylmethoxyoxan-2-yl] acetate is sourced from PubChem (CID 160877590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).