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

C20H24N2O11 — CID 3560986

IUPAC[3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Nc2ccccc2[N+](=O)[O-])C(OC(C)=O)C(OC(C)=O)C1OC(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)21-14-7-5-6-8-15(14)22(27)28/h5-8,16-21H,9H2,1-4H3
InChIKeyVEUZOPHINRTGCP-UHFFFAOYSA-N
MW468.42 g/mol
LogP1.09
Rot. Bonds8

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

[3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate (PubChem CID 3560986) has the molecular formula C20H24N2O11 and a molecular weight of 468.42 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
PubChem CID3560986
Molecular FormulaC20H24N2O11
Molecular Weight468.42 g/mol
Exact Mass468.14
IUPAC Name[3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Nc2ccccc2[N+](=O)[O-])C(OC(C)=O)C(OC(C)=O)C1OC(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)21-14-7-5-6-8-15(14)22(27)28/h5-8,16-21H,9H2,1-4H3
InChIKeyVEUZOPHINRTGCP-UHFFFAOYSA-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 [3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate (CID 3560986) is [3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Nc2ccccc2[N+](=O)[O-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate?
The InChIKey is VEUZOPHINRTGCP-UHFFFAOYSA-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)21-14-7-5-6-8-15(14)22(27)28/h5-8,16-21H,9H2,1-4H3.
What are the key properties of [3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(2-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 [3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 3560986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).