[(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate

C17H21N3O5S — CID 54426439

IUPAC[(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate
SMILESCCS[C@H]1O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C17H21N3O5S/c1-4-26-17-15(24-11(3)21)14(13(19-20-18)10(2)23-17)25-16(22)12-8-6-5-7-9-12/h5-10,13-15,17H,4H2,1-3H3/t10-,13-,14+,15+,17-/m1/s1
InChIKeyWEKPFJDWOOFTRA-LRJGVJIGSA-N
MW379.44 g/mol
LogP3.32
Rot. Bonds6

About [(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate

[(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate (PubChem CID 54426439) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate
PubChem CID54426439
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name[(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate
SMILESCCS[C@H]1O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C17H21N3O5S/c1-4-26-17-15(24-11(3)21)14(13(19-20-18)10(2)23-17)25-16(22)12-8-6-5-7-9-12/h5-10,13-15,17H,4H2,1-3H3/t10-,13-,14+,15+,17-/m1/s1
InChIKeyWEKPFJDWOOFTRA-LRJGVJIGSA-N
XLogP3.32
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.32
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'}

Analyze [(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate 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

methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 101157627
[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 138981486
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate
CID 11114935
[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 132851112
[(2R,4S,5S)-5-azido-2-[(2R,4S,5S)-5-azido-2-ethylsulfanyl-4,6-dimethyloxan-3-yl]oxy-4,6-dimethyloxan-3-yl] acetate
CID 118933636
[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 177106735
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937432
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915
[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 71662360
methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 131700496
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
[(3R,4R,5S,6R)-2-acetyloxy-4-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-methyloxan-3-yl] benzoate
CID 134971157

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate (CID 54426439) is [(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate is CCS[C@H]1O[C@H](C)[C@@H](N=[N+]=[N-])[C@H](OC(=O)c2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate?
The InChIKey is WEKPFJDWOOFTRA-LRJGVJIGSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-4-26-17-15(24-11(3)21)14(13(19-20-18)10(2)23-17)25-16(22)12-8-6-5-7-9-12/h5-10,13-15,17H,4H2,1-3H3/t10-,13-,14+,15+,17-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate?
[(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate has a molecular weight of 379.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate is sourced from PubChem (CID 54426439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).