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

C17H20N2O9 — CID 76963402

IUPAC[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O9/c1-9(20)26-14-8-25-17(16(28-11(3)22)15(14)27-10(2)21)18-12-4-6-13(7-5-12)19(23)24/h4-7,14-18H,8H2,1-3H3/t14-,15+,16-,17-/m1/s1
InChIKeyAUBLYQAWASNETD-YYIAUSFCSA-N
MW396.35 g/mol
LogP1.16
Rot. Bonds6

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

[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate (PubChem CID 76963402) has the molecular formula C17H20N2O9 and a molecular weight of 396.35 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate
PubChem CID76963402
Molecular FormulaC17H20N2O9
Molecular Weight396.35 g/mol
Exact Mass396.12
IUPAC Name[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O9/c1-9(20)26-14-8-25-17(16(28-11(3)22)15(14)27-10(2)21)18-12-4-6-13(7-5-12)19(23)24/h4-7,14-18H,8H2,1-3H3/t14-,15+,16-,17-/m1/s1
InChIKeyAUBLYQAWASNETD-YYIAUSFCSA-N
XLogP1.16
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate (CID 76963402) is [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate?
The InChIKey is AUBLYQAWASNETD-YYIAUSFCSA-N. The full InChI is InChI=1S/C17H20N2O9/c1-9(20)26-14-8-25-17(16(28-11(3)22)15(14)27-10(2)21)18-12-4-6-13(7-5-12)19(23)24/h4-7,14-18H,8H2,1-3H3/t14-,15+,16-,17-/m1/s1.
What are the key properties of [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate?
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate has a molecular weight of 396.35 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-nitroanilino)oxan-3-yl] acetate is sourced from PubChem (CID 76963402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).