[(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate

C22H36N6O9 — CID 123363740

IUPAC[(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(O)C(N=[N+]=[N-])[C@@H](C)[C@@H]1C.CC(=O)OCC1OC(OC(C)=O)C(N=[N+]=[N-])[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H19N3O5.C10H17N3O4/c1-6-7(2)11(14-15-13)12(19-9(4)17)20-10(6)5-18-8(3)16;1-5-6(2)9(12-13-11)10(15)17-8(5)4-16-7(3)14/h6-7,10-12H,5H2,1-4H3;5-6,8-10,15H,4H2,1-3H3/t6-,7-,10?,11?,12?;5-,6-,8?,9?,10?/m00/s1
InChIKeyGBTOILIQNXXEDJ-NWHPLYEBSA-N
MW528.56 g/mol
LogP3.01
Rot. Bonds7

About [(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate

[(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 123363740) has the molecular formula C22H36N6O9 and a molecular weight of 528.56 g/mol. Its IUPAC name is [(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate
PubChem CID123363740
Molecular FormulaC22H36N6O9
Molecular Weight528.56 g/mol
Exact Mass528.25
IUPAC Name[(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(O)C(N=[N+]=[N-])[C@@H](C)[C@@H]1C.CC(=O)OCC1OC(OC(C)=O)C(N=[N+]=[N-])[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H19N3O5.C10H17N3O4/c1-6-7(2)11(14-15-13)12(19-9(4)17)20-10(6)5-18-8(3)16;1-5-6(2)9(12-13-11)10(15)17-8(5)4-16-7(3)14/h6-7,10-12H,5H2,1-4H3;5-6,8-10,15H,4H2,1-3H3/t6-,7-,10?,11?,12?;5-,6-,8?,9?,10?/m00/s1
InChIKeyGBTOILIQNXXEDJ-NWHPLYEBSA-N
XLogP3.01
TPSA215.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 [(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2R,3S,4R,5R,6R)-4,6-diacetyloxy-5-azido-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12821207
[(3S,4R)-4-acetyloxy-5-azido-6-hydroxy-3-prop-1-enyloxan-2-yl]methyl acetate
CID 157229779
[(2R,3R,4S,5R)-3,6-diacetyloxy-4-azido-5-(deuteriomethoxy)oxan-2-yl]methyl acetate
CID 155570810
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl] 2,2,2-trichloroacetate
CID 102460148
(4,6-diacetyloxy-5-azidooxan-2-yl)methyl acetate
CID 71182508
[(3R,4S,6S)-6-[(3R,4R,6S)-6-[(2R,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6R)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-methoxy-2,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate
CID 58302095
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate
CID 90700770
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate
CID 54550672

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate (CID 123363740) is [(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1OC(O)C(N=[N+]=[N-])[C@@H](C)[C@@H]1C.CC(=O)OCC1OC(OC(C)=O)C(N=[N+]=[N-])[C@@H](C)[C@@H]1C.
What is the InChIKey of [(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate?
The InChIKey is GBTOILIQNXXEDJ-NWHPLYEBSA-N. The full InChI is InChI=1S/C12H19N3O5.C10H17N3O4/c1-6-7(2)11(14-15-13)12(19-9(4)17)20-10(6)5-18-8(3)16;1-5-6(2)9(12-13-11)10(15)17-8(5)4-16-7(3)14/h6-7,10-12H,5H2,1-4H3;5-6,8-10,15H,4H2,1-3H3/t6-,7-,10?,11?,12?;5-,6-,8?,9?,10?/m00/s1.
What are the key properties of [(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate?
[(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 528.56 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-6-acetyloxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate;[(3S,4S)-5-azido-6-hydroxy-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 123363740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).