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

C21H25NO15S — CID 121366701

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

methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate (PubChem CID 121366701) has the molecular formula C21H25NO15S and a molecular weight of 563.49 g/mol. Its IUPAC name is methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
• PubChem CID: 121366701
• Molecular Formula: C21H25NO15S
• Molecular Weight: 563.49 g/mol
• Exact Mass: 563.09
• IUPAC Name: methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
• SMILES: COC(=O)C1O[C@@H](Oc2ccc(COS(C)(=O)=O)cc2[N+](=O)[O-])[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C21H25NO15S/c1-10(23)33-16-17(34-11(2)24)19(35-12(3)25)21(37-18(16)20(26)31-4)36-15-7-6-13(8-14(15)22(27)28)9-32-38(5,29)30/h6-8,16-19,21H,9H2,1-5H3/t16-,17?,18?,19-,21+/m0/s1
• InChIKey: IFEDMMQEUOEFFO-FTISGTJISA-N
• XLogP: 0.14
• TPSA: 210.17 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate (CID 121366701) is methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate.

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

The canonical SMILES for methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate is COC(=O)C1O[C@@H](Oc2ccc(COS(C)(=O)=O)cc2[N+](=O)[O-])[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is IFEDMMQEUOEFFO-FTISGTJISA-N. The full InChI is InChI=1S/C21H25NO15S/c1-10(23)33-16-17(34-11(2)24)19(35-12(3)25)21(37-18(16)20(26)31-4)36-15-7-6-13(8-14(15)22(27)28)9-32-38(5,29)30/h6-8,16-19,21H,9H2,1-5H3/t16-,17?,18?,19-,21+/m0/s1.

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

methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate has a molecular weight of 563.49 g/mol, XLogP of 0.14, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,5S,6S)-3,4,5-triacetyloxy-6-[4-(methylsulfonyloxymethyl)-2-nitrophenoxy]oxane-2-carboxylate is sourced from PubChem (CID 121366701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).