[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate

C18H20BrN3O11 — CID 88773531

IUPAC[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Br)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H20BrN3O11/c1-8(23)30-7-14-16(31-9(2)24)17(32-10(3)25)15(18(19)33-14)20-12-5-4-11(21(26)27)6-13(12)22(28)29/h4-6,14-18,20H,7H2,1-3H3/t14-,15+,16-,17-,18+/m1/s1
InChIKeyUEYBDGITNGDJHD-ILOCAZANSA-N
MW534.27 g/mol
LogP1.83
Rot. Bonds8

About [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate (PubChem CID 88773531) has the molecular formula C18H20BrN3O11 and a molecular weight of 534.27 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate
PubChem CID88773531
Molecular FormulaC18H20BrN3O11
Molecular Weight534.27 g/mol
Exact Mass533.03
IUPAC Name[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Br)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H20BrN3O11/c1-8(23)30-7-14-16(31-9(2)24)17(32-10(3)25)15(18(19)33-14)20-12-5-4-11(21(26)27)6-13(12)22(28)29/h4-6,14-18,20H,7H2,1-3H3/t14-,15+,16-,17-,18+/m1/s1
InChIKeyUEYBDGITNGDJHD-ILOCAZANSA-N
XLogP1.83
TPSA186.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate
CID 39355439
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate
CID 100970584
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
CID 42044612
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate
CID 102481578
methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate
CID 139255493
[(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-[(2,4-dinitrophenyl)sulfonylamino]oxan-2-yl]methyl acetate
CID 102290986
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2-iodo-5-nitrobenzoyl)amino]oxan-2-yl]methyl acetate
CID 71507034
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate
CID 70005144
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate
CID 102168926
[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 11917921

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate (CID 88773531) is [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Br)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate?
The InChIKey is UEYBDGITNGDJHD-ILOCAZANSA-N. The full InChI is InChI=1S/C18H20BrN3O11/c1-8(23)30-7-14-16(31-9(2)24)17(32-10(3)25)15(18(19)33-14)20-12-5-4-11(21(26)27)6-13(12)22(28)29/h4-6,14-18,20H,7H2,1-3H3/t14-,15+,16-,17-,18+/m1/s1.
What are the key properties of [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate has a molecular weight of 534.27 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 88773531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).