methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate

C20H24N2O12 — CID 11225461

About methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate

methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate (PubChem CID 11225461) has the molecular formula C20H24N2O12 and a molecular weight of 484.41 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate
• PubChem CID: 11225461
• Molecular Formula: C20H24N2O12
• Molecular Weight: 484.41 g/mol
• Exact Mass: 484.13
• IUPAC Name: methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate
• SMILES: CNc1cc([N+](=O)[O-])ccc1O[C@@H]1O[C@H](C(=O)OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C20H24N2O12/c1-9(23)30-15-16(31-10(2)24)18(32-11(3)25)20(34-17(15)19(26)29-5)33-14-7-6-12(22(27)28)8-13(14)21-4/h6-8,15-18,20-21H,1-5H3/t15-,16+,17+,18-,20-/m1/s1
• InChIKey: YFFGXDSVCYOLBV-ZMIKWESLSA-N
• XLogP: 0.71
• TPSA: 178.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.41
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate (CID 11225461) is methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate is CNc1cc([N+](=O)[O-])ccc1O[C@@H]1O[C@H](C(=O)OC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate?

The InChIKey is YFFGXDSVCYOLBV-ZMIKWESLSA-N. The full InChI is InChI=1S/C20H24N2O12/c1-9(23)30-15-16(31-10(2)24)18(32-11(3)25)20(34-17(15)19(26)29-5)33-14-7-6-12(22(27)28)8-13(14)21-4/h6-8,15-18,20-21H,1-5H3/t15-,16+,17+,18-,20-/m1/s1.

What are the key properties of methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate?

methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate has a molecular weight of 484.41 g/mol, XLogP of 0.71, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-(methylamino)-4-nitrophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 11225461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).