[(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate

C14H20N2O9 — CID 10872097

IUPAC[(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1/C(=N\O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20N2O9/c1-6(17)15-11-13(24-9(4)20)12(23-8(3)19)10(5-22-7(2)18)25-14(11)16-21/h10-13,21H,5H2,1-4H3,(H,15,17)/b16-14+/t10-,11-,12-,13-/m1/s1
InChIKeyQHLGKFLFCWDLOA-RWMKSRPCSA-N
MW360.32 g/mol
LogP-0.90
Rot. Bonds5

About [(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate (PubChem CID 10872097) has the molecular formula C14H20N2O9 and a molecular weight of 360.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate
PubChem CID10872097
Molecular FormulaC14H20N2O9
Molecular Weight360.32 g/mol
Exact Mass360.12
IUPAC Name[(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1/C(=N\O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20N2O9/c1-6(17)15-11-13(24-9(4)20)12(23-8(3)19)10(5-22-7(2)18)25-14(11)16-21/h10-13,21H,5H2,1-4H3,(H,15,17)/b16-14+/t10-,11-,12-,13-/m1/s1
InChIKeyQHLGKFLFCWDLOA-RWMKSRPCSA-N
XLogP-0.90
TPSA149.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate with MolForge

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Related Compounds

(5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl)methyl acetate
CID 74602640
[2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate
CID 172953923
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate
CID 131852794
[(2S,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 98172577
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 11474711
[(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 124525771
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 11100622
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528
[(3R,4R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 166604485
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxan-2-yl]methyl acetate
CID 11290867

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate (CID 10872097) is [(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate is CC(=O)N[C@H]1/C(=N\O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate?
The InChIKey is QHLGKFLFCWDLOA-RWMKSRPCSA-N. The full InChI is InChI=1S/C14H20N2O9/c1-6(17)15-11-13(24-9(4)20)12(23-8(3)19)10(5-22-7(2)18)25-14(11)16-21/h10-13,21H,5H2,1-4H3,(H,15,17)/b16-14+/t10-,11-,12-,13-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate has a molecular weight of 360.32 g/mol, XLogP of -0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate is sourced from PubChem (CID 10872097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).