[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene

C14H19ClN2O8 — CID 174610619

IUPAC[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene
SMILESCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.O=[N+]([O-])c1ccccc1Cl
InChIInChI=1S/C8H15NO6.C6H4ClNO2/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;7-5-3-1-2-4-6(5)8(9)10/h4-8,10,12-13H,2,9H2,1H3;1-4H/t4-,5-,6-,7-,8?;/m1./s1
InChIKeyYYAWKVSFVLTKBV-FROKLYQUSA-N
MW378.77 g/mol
LogP-0.44
Rot. Bonds3

About [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene

[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene (PubChem CID 174610619) has the molecular formula C14H19ClN2O8 and a molecular weight of 378.77 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene.

Molecular Properties

Compound Name[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene
PubChem CID174610619
Molecular FormulaC14H19ClN2O8
Molecular Weight378.77 g/mol
Exact Mass378.08
IUPAC Name[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene
SMILESCC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.O=[N+]([O-])c1ccccc1Cl
InChIInChI=1S/C8H15NO6.C6H4ClNO2/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;7-5-3-1-2-4-6(5)8(9)10/h4-8,10,12-13H,2,9H2,1H3;1-4H/t4-,5-,6-,7-,8?;/m1./s1
InChIKeyYYAWKVSFVLTKBV-FROKLYQUSA-N
XLogP-0.44
TPSA165.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene?
The IUPAC name of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene (CID 174610619) is [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene.
What is the SMILES notation for [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene?
The canonical SMILES for [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene is CC(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.O=[N+]([O-])c1ccccc1Cl.
What is the InChIKey of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene?
The InChIKey is YYAWKVSFVLTKBV-FROKLYQUSA-N. The full InChI is InChI=1S/C8H15NO6.C6H4ClNO2/c1-3(11)14-8-5(9)7(13)6(12)4(2-10)15-8;7-5-3-1-2-4-6(5)8(9)10/h4-8,10,12-13H,2,9H2,1H3;1-4H/t4-,5-,6-,7-,8?;/m1./s1.
What are the key properties of [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene?
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene has a molecular weight of 378.77 g/mol, XLogP of -0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;1-chloro-2-nitrobenzene is sourced from PubChem (CID 174610619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).