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

C13H21N3O5S — CID 90700770

IUPAC[(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate
SMILESCCS[C@@H]1OC(COC(C)=O)C(N=[N+]=[N-])[C@H](OC(C)=O)C1C
InChIInChI=1S/C13H21N3O5S/c1-5-22-13-7(2)12(20-9(4)18)11(15-16-14)10(21-13)6-19-8(3)17/h7,10-13H,5-6H2,1-4H3/t7?,10?,11?,12-,13+/m1/s1
InChIKeyYBIMQTSLQNAVGN-OSFFWZEASA-N
MW331.39 g/mol
LogP2.27
Rot. Bonds6

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

[(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate (PubChem CID 90700770) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is [(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate
PubChem CID90700770
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name[(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate
SMILESCCS[C@@H]1OC(COC(C)=O)C(N=[N+]=[N-])[C@H](OC(C)=O)C1C
InChIInChI=1S/C13H21N3O5S/c1-5-22-13-7(2)12(20-9(4)18)11(15-16-14)10(21-13)6-19-8(3)17/h7,10-13H,5-6H2,1-4H3/t7?,10?,11?,12-,13+/m1/s1
InChIKeyYBIMQTSLQNAVGN-OSFFWZEASA-N
XLogP2.27
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.27
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'}

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Related Compounds

[(4R,6S)-4-acetyloxy-6-ethylsulfanyl-3-methoxy-5-methyloxan-2-yl]methyl acetate
CID 70857238
[(3S,6S)-4,6-diacetyloxy-5-azido-3-methyloxan-2-yl]methyl acetate
CID 118352385
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(3R,4R,6R)-3-acetyloxy-4-azido-6-[(4-chlorophenyl)methylsulfanyl]-5-methyloxan-2-yl]methyl acetate
CID 159444331
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 10572588
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 101019548
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(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
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-azido-6-formamidosulfanyloxan-2-yl]methyl acetate;hydrobromide
CID 175223035
(3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl)methyl acetate
CID 138577917
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(3R,4R,6R)-3-acetyloxy-4-azido-6-[2-(2-chlorophenyl)ethylsulfanyl]-5-methyloxan-2-yl]methyl acetate
CID 149390549

Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate (CID 90700770) is [(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate is CCS[C@@H]1OC(COC(C)=O)C(N=[N+]=[N-])[C@H](OC(C)=O)C1C.
What is the InChIKey of [(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate?
The InChIKey is YBIMQTSLQNAVGN-OSFFWZEASA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-5-22-13-7(2)12(20-9(4)18)11(15-16-14)10(21-13)6-19-8(3)17/h7,10-13H,5-6H2,1-4H3/t7?,10?,11?,12-,13+/m1/s1.
What are the key properties of [(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate?
[(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate has a molecular weight of 331.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-4-acetyloxy-3-azido-6-ethylsulfanyl-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 90700770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).