methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate

C22H27NO12 — CID 102442994

About methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate

methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate (PubChem CID 102442994) has the molecular formula C22H27NO12 and a molecular weight of 497.45 g/mol. Its IUPAC name is methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate
• PubChem CID: 102442994
• Molecular Formula: C22H27NO12
• Molecular Weight: 497.45 g/mol
• Exact Mass: 497.15
• IUPAC Name: methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)n1
• InChI: InChI=1S/C22H27NO12/c1-11(24)30-10-17-18(32-12(2)25)19(33-13(3)26)20(34-14(4)27)22(35-17)31-9-15-7-6-8-16(23-15)21(28)29-5/h6-8,17-20,22H,9-10H2,1-5H3/t17-,18-,19+,20-,22-/m1/s1
• InChIKey: DSYQRCGUOGZYPV-OUUKCGNVSA-N
• XLogP: 0.47
• TPSA: 162.85 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.45
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate (CID 102442994) is methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate is COC(=O)c1cccc(CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)n1.

What is the InChIKey of methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate?

The InChIKey is DSYQRCGUOGZYPV-OUUKCGNVSA-N. The full InChI is InChI=1S/C22H27NO12/c1-11(24)30-10-17-18(32-12(2)25)19(33-13(3)26)20(34-14(4)27)22(35-17)31-9-15-7-6-8-16(23-15)21(28)29-5/h6-8,17-20,22H,9-10H2,1-5H3/t17-,18-,19+,20-,22-/m1/s1.

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

methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate has a molecular weight of 497.45 g/mol, XLogP of 0.47, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate is sourced from PubChem (CID 102442994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).