[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate

C20H24N2O11 — CID 42044612

IUPAC[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24N2O11/c1-10(23)29-9-16-17(30-11(2)24)18(31-12(3)25)19(32-13(4)26)20(33-16)21-14-7-5-6-8-15(14)22(27)28/h5-8,16-21H,9H2,1-4H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyVEUZOPHINRTGCP-SLHNCBLASA-N
MW468.42 g/mol
LogP1.09
Rot. Bonds8

About [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate (PubChem CID 42044612) has the molecular formula C20H24N2O11 and a molecular weight of 468.42 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
PubChem CID42044612
Molecular FormulaC20H24N2O11
Molecular Weight468.42 g/mol
Exact Mass468.14
IUPAC Name[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H24N2O11/c1-10(23)29-9-16-17(30-11(2)24)18(31-12(3)25)19(32-13(4)26)20(33-16)21-14-7-5-6-8-15(14)22(27)28/h5-8,16-21H,9H2,1-4H3/t16-,17-,18+,19+,20+/m1/s1
InChIKeyVEUZOPHINRTGCP-SLHNCBLASA-N
XLogP1.09
TPSA169.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.42
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-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

[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate
CID 88773531
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 7152596
[(3R,4S,6R)-3,4,5-triacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate
CID 89026191
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate
CID 171982800
[(3S,6R)-3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 91754128
[3,4,5-triacetyloxy-6-[(2-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 5363691
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(chloromethyl)-6-nitrophenoxy]oxan-2-yl]methyl acetate
CID 10075279
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate
CID 71507034
[(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate
CID 39355439
3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 71262566
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate
CID 14631037
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate (CID 42044612) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Nc2ccccc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate?
The InChIKey is VEUZOPHINRTGCP-SLHNCBLASA-N. The full InChI is InChI=1S/C20H24N2O11/c1-10(23)29-9-16-17(30-11(2)24)18(31-12(3)25)19(32-13(4)26)20(33-16)21-14-7-5-6-8-15(14)22(27)28/h5-8,16-21H,9H2,1-4H3/t16-,17-,18+,19+,20+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate has a molecular weight of 468.42 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 42044612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).