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

C20H24N2O11 — CID 15038250

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-nitroanilino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Nc2ccc([N+](=O)[O-])cc2)[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)21-14-5-7-15(8-6-14)22(27)28/h5-8,16-21H,9H2,1-4H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyCYZCLTHCBHTFTK-OUUBHVDSSA-N
MW468.42 g/mol
LogP1.09
Rot. Bonds8

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-nitroanilino)oxan-2-yl]methyl acetate (PubChem CID 15038250) has the molecular formula C20H24N2O11 and a molecular weight of 468.42 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-nitroanilino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-nitroanilino)oxan-2-yl]methyl acetate
PubChem CID15038250
Molecular FormulaC20H24N2O11
Molecular Weight468.42 g/mol
Exact Mass468.14
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-nitroanilino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Nc2ccc([N+](=O)[O-])cc2)[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)21-14-5-7-15(8-6-14)22(27)28/h5-8,16-21H,9H2,1-4H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyCYZCLTHCBHTFTK-OUUBHVDSSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-nitroanilino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-nitroanilino)oxan-2-yl]methyl acetate (CID 15038250) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-nitroanilino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-nitroanilino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-nitroanilino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Nc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-nitroanilino)oxan-2-yl]methyl acetate?
The InChIKey is CYZCLTHCBHTFTK-OUUBHVDSSA-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)21-14-5-7-15(8-6-14)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,5R,6R)-3,4,5-triacetyloxy-6-(4-nitroanilino)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-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,5R,6R)-3,4,5-triacetyloxy-6-(4-nitroanilino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 15038250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).