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

C23H29N3O14 — CID 100970584

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate (PubChem CID 100970584) has the molecular formula C23H29N3O14 and a molecular weight of 571.49 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate
• PubChem CID: 100970584
• Molecular Formula: C23H29N3O14
• Molecular Weight: 571.49 g/mol
• Exact Mass: 571.16
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OCCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C23H29N3O14/c1-12(27)36-11-19-20(37-13(2)28)21(38-14(3)29)22(39-15(4)30)23(40-19)35-9-5-8-24-17-7-6-16(25(31)32)10-18(17)26(33)34/h6-7,10,19-24H,5,8-9,11H2,1-4H3/t19-,20-,21+,22-,23-/m1/s1
• InChIKey: ZJNVUUOEQDONDP-XNBWIAOKSA-N
• XLogP: 1.40
• TPSA: 221.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate (CID 100970584) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[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-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate?

The InChIKey is ZJNVUUOEQDONDP-XNBWIAOKSA-N. The full InChI is InChI=1S/C23H29N3O14/c1-12(27)36-11-19-20(37-13(2)28)21(38-14(3)29)22(39-15(4)30)23(40-19)35-9-5-8-24-17-7-6-16(25(31)32)10-18(17)26(33)34/h6-7,10,19-24H,5,8-9,11H2,1-4H3/t19-,20-,21+,22-,23-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate has a molecular weight of 571.49 g/mol, XLogP of 1.40, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 100970584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).