methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate

C42H43NO8 — CID 102442996

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

methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate (PubChem CID 102442996) has the molecular formula C42H43NO8 and a molecular weight of 689.81 g/mol. Its IUPAC name is methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate
• PubChem CID: 102442996
• Molecular Formula: C42H43NO8
• Molecular Weight: 689.81 g/mol
• Exact Mass: 689.30
• IUPAC Name: methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)n1
• InChI: InChI=1S/C42H43NO8/c1-45-41(44)36-24-14-23-35(43-36)29-50-42-40(49-28-34-21-12-5-13-22-34)39(48-27-33-19-10-4-11-20-33)38(47-26-32-17-8-3-9-18-32)37(51-42)30-46-25-31-15-6-2-7-16-31/h2-24,37-40,42H,25-30H2,1H3/t37-,38-,39+,40-,42-/m1/s1
• InChIKey: JMMITILTAIMIQN-ZFTSKOLOSA-N
• XLogP: 7.08
• TPSA: 94.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.81
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate (CID 102442996) is methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate is COC(=O)c1cccc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)n1.

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

The InChIKey is JMMITILTAIMIQN-ZFTSKOLOSA-N. The full InChI is InChI=1S/C42H43NO8/c1-45-41(44)36-24-14-23-35(43-36)29-50-42-40(49-28-34-21-12-5-13-22-34)39(48-27-33-19-10-4-11-20-33)38(47-26-32-17-8-3-9-18-32)37(51-42)30-46-25-31-15-6-2-7-16-31/h2-24,37-40,42H,25-30H2,1H3/t37-,38-,39+,40-,42-/m1/s1.

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

methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate has a molecular weight of 689.81 g/mol, XLogP of 7.08, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate is sourced from PubChem (CID 102442996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).