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

C20H23N3O13 — CID 39355439

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

[(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate (PubChem CID 39355439) has the molecular formula C20H23N3O13 and a molecular weight of 513.41 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate
• PubChem CID: 39355439
• Molecular Formula: C20H23N3O13
• Molecular Weight: 513.41 g/mol
• Exact Mass: 513.12
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]1OC(C)=O
• InChI: InChI=1S/C20H23N3O13/c1-9(24)32-8-16-18(33-10(2)25)17(19(34-11(3)26)20(36-16)35-12(4)27)21-14-6-5-13(22(28)29)7-15(14)23(30)31/h5-7,16-21H,8H2,1-4H3/t16-,17+,18-,19-,20+/m1/s1
• InChIKey: QCMWTVCSCZCYCM-IVDHNXQLSA-N
• XLogP: 1.00
• TPSA: 212.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.41
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate (CID 39355439) is [(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate?

The InChIKey is QCMWTVCSCZCYCM-IVDHNXQLSA-N. The full InChI is InChI=1S/C20H23N3O13/c1-9(24)32-8-16-18(33-10(2)25)17(19(34-11(3)26)20(36-16)35-12(4)27)21-14-6-5-13(22(28)29)7-15(14)23(30)31/h5-7,16-21H,8H2,1-4H3/t16-,17+,18-,19-,20+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate has a molecular weight of 513.41 g/mol, XLogP of 1.00, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 39355439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).