[(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate

C13H23N3O5 — CID 118910937

IUPAC[(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate
SMILESCCCCOC1[C@H](O)C(COC(C)=O)O[C@@H](C)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C13H23N3O5/c1-4-5-6-19-13-11(15-16-14)8(2)21-10(12(13)18)7-20-9(3)17/h8,10-13,18H,4-7H2,1-3H3/t8-,10?,11+,12+,13?/m0/s1
InChIKeyQEMFYIGZLKRMBR-TWFLLJKNSA-N
MW301.34 g/mol
LogP1.56
Rot. Bonds7

About [(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate

[(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate (PubChem CID 118910937) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is [(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate
PubChem CID118910937
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name[(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate
SMILESCCCCOC1[C@H](O)C(COC(C)=O)O[C@@H](C)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C13H23N3O5/c1-4-5-6-19-13-11(15-16-14)8(2)21-10(12(13)18)7-20-9(3)17/h8,10-13,18H,4-7H2,1-3H3/t8-,10?,11+,12+,13?/m0/s1
InChIKeyQEMFYIGZLKRMBR-TWFLLJKNSA-N
XLogP1.56
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4R,6S)-5-azido-3,4-dibutoxy-6-methyloxan-2-yl]methanol
CID 167593048
[(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 118883365
[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 89167969
[(2R,3R,4S,5R,6S)-5-butoxy-3,6-dihydroxy-4-methoxyoxan-2-yl]methyl acetate
CID 141343493
(2R,5S)-5-azido-4-butoxy-6-(butoxymethyl)oxane-2,3-diol
CID 173485082
(3S,4R,6S)-5-azido-4-butoxy-2-(hydroxymethyl)-6-methoxyoxan-3-ol
CID 89468055
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(2S,3S,4S,5R,6R)-3,4-diacetyloxy-6-azido-5-hydroxyoxan-2-yl]methyl acetate
CID 44626127
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 173487436
[(3R,6R)-4-acetyloxy-3-hydroxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 118473583

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate (CID 118910937) is [(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate is CCCCOC1[C@H](O)C(COC(C)=O)O[C@@H](C)[C@H]1N=[N+]=[N-].
What is the InChIKey of [(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate?
The InChIKey is QEMFYIGZLKRMBR-TWFLLJKNSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-4-5-6-19-13-11(15-16-14)8(2)21-10(12(13)18)7-20-9(3)17/h8,10-13,18H,4-7H2,1-3H3/t8-,10?,11+,12+,13?/m0/s1.
What are the key properties of [(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate?
[(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate has a molecular weight of 301.34 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S)-5-azido-4-butoxy-3-hydroxy-6-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 118910937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).