[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate

C17H23Br2NO12 — CID 134875940

IUPAC[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(Br)C(Br)[N+](=O)[O-]
InChIInChI=1S/C17H23Br2NO12/c1-7(21)28-6-12(29-8(2)22)14(30-9(3)23)16(32-11(5)25)15(31-10(4)24)13(18)17(19)20(26)27/h12-17H,6H2,1-5H3/t12-,13?,14+,15+,16+,17?/m1/s1
InChIKeyZPOGPDKQVLYGLU-ZNXBXOSESA-N
MW593.17 g/mol
LogP1.04
Rot. Bonds12

About [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate

[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate (PubChem CID 134875940) has the molecular formula C17H23Br2NO12 and a molecular weight of 593.17 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate
PubChem CID134875940
Molecular FormulaC17H23Br2NO12
Molecular Weight593.17 g/mol
Exact Mass590.96
IUPAC Name[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(Br)C(Br)[N+](=O)[O-]
InChIInChI=1S/C17H23Br2NO12/c1-7(21)28-6-12(29-8(2)22)14(30-9(3)23)16(32-11(5)25)15(31-10(4)24)13(18)17(19)20(26)27/h12-17H,6H2,1-5H3/t12-,13?,14+,15+,16+,17?/m1/s1
InChIKeyZPOGPDKQVLYGLU-ZNXBXOSESA-N
XLogP1.04
TPSA174.64 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.17
LogP ≤ 51.04
H-Bond Donors ≤ 50
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate with MolForge

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Related Compounds

[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
[(2R,3S,4R,5R,6S)-2,3,4,5-tetraacetyloxy-6-cyano-7-nitroheptyl] acetate
CID 11081029
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
CID 101457438
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6-(methylamino)hexyl] acetate
CID 89305174
[(2S,3R,4R,5R)-2,3,4-triacetyloxy-5,6-dihydroxyhexyl] acetate
CID 87557308

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate (CID 134875940) is [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(Br)C(Br)[N+](=O)[O-].
What is the InChIKey of [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate?
The InChIKey is ZPOGPDKQVLYGLU-ZNXBXOSESA-N. The full InChI is InChI=1S/C17H23Br2NO12/c1-7(21)28-6-12(29-8(2)22)14(30-9(3)23)16(32-11(5)25)15(31-10(4)24)13(18)17(19)20(26)27/h12-17H,6H2,1-5H3/t12-,13?,14+,15+,16+,17?/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate?
[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate has a molecular weight of 593.17 g/mol, XLogP of 1.04, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,7-dibromo-7-nitroheptyl] acetate is sourced from PubChem (CID 134875940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).