[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate

C21H24N4O12 — CID 131852794

IUPAC[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(=NOC(=O)Nc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24N4O12/c1-10(26)22-17-19(35-13(4)29)18(34-12(3)28)16(9-33-11(2)27)36-20(17)24-37-21(30)23-14-5-7-15(8-6-14)25(31)32/h5-8,16-19H,9H2,1-4H3,(H,22,26)(H,23,30)/t16-,17-,18-,19-/m1/s1
InChIKeyVPLIDGXKILYSJS-NCXUSEDFSA-N
MW524.44 g/mol
LogP0.79
Rot. Bonds8

About [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate (PubChem CID 131852794) has the molecular formula C21H24N4O12 and a molecular weight of 524.44 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate
PubChem CID131852794
Molecular FormulaC21H24N4O12
Molecular Weight524.44 g/mol
Exact Mass524.14
IUPAC Name[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(=NOC(=O)Nc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H24N4O12/c1-10(26)22-17-19(35-13(4)29)18(34-12(3)28)16(9-33-11(2)27)36-20(17)24-37-21(30)23-14-5-7-15(8-6-14)25(31)32/h5-8,16-19H,9H2,1-4H3,(H,22,26)(H,23,30)/t16-,17-,18-,19-/m1/s1
InChIKeyVPLIDGXKILYSJS-NCXUSEDFSA-N
XLogP0.79
TPSA211.06 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.44
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R,6Z)-3,4-diacetyloxy-5-(pentanoylamino)-6-(phenylcarbamoyloxyimino)oxan-2-yl]methyl acetate
CID 11562674
[(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate
CID 10872097
(5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl)methyl acetate
CID 74602640
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(4-nitrophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 10720912
[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 11917921
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 10367344
[(2S,3R,4S,5S,6R)-5-acetamido-4-acetyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 125463258
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate
CID 14260676
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-(4-nitrophenyl)ethoxy]oxan-2-yl]methyl acetate
CID 118535953
[3,4-diacetyloxy-5-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 4138276
[(2R,3S,4S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)carbonyloxyoxan-2-yl]methyl acetate
CID 166546045
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate (CID 131852794) is [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate is CC(=O)N[C@H]1C(=NOC(=O)Nc2ccc([N+](=O)[O-])cc2)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)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate?
The InChIKey is VPLIDGXKILYSJS-NCXUSEDFSA-N. The full InChI is InChI=1S/C21H24N4O12/c1-10(26)22-17-19(35-13(4)29)18(34-12(3)28)16(9-33-11(2)27)36-20(17)24-37-21(30)23-14-5-7-15(8-6-14)25(31)32/h5-8,16-19H,9H2,1-4H3,(H,22,26)(H,23,30)/t16-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate has a molecular weight of 524.44 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 131852794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).