2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol

C22H38N2O9 — CID 167448191

About 2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol

2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol (PubChem CID 167448191) has the molecular formula C22H38N2O9 and a molecular weight of 474.55 g/mol. Its IUPAC name is 2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol.

Molecular Properties

• Compound Name: 2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol
• PubChem CID: 167448191
• Molecular Formula: C22H38N2O9
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.26
• IUPAC Name: 2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol
• SMILES: CNC1C[C@@H](O)CC(CO)O1.CO.NC(C=O)c1ccc(O[C@H]2C[C@@H](O)CC(CO)O2)cc1
• InChI: InChI=1S/C14H19NO5.C7H15NO3.CH4O/c15-13(8-17)9-1-3-11(4-2-9)19-14-6-10(18)5-12(7-16)20-14;1-8-7-3-5(10)2-6(4-9)11-7;1-2/h1-4,8,10,12-14,16,18H,5-7,15H2;5-10H,2-4H2,1H3;2H,1H3/t10-,12?,13?,14+;5-,6?,7?;/m00./s1
• InChIKey: CQCYLEYNYVXJPV-VGSPXAHISA-N
• XLogP: -1.21
• TPSA: 183.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol?

The IUPAC name of 2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol (CID 167448191) is 2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol.

What is the SMILES notation for 2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol?

The canonical SMILES for 2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol is CNC1C[C@@H](O)CC(CO)O1.CO.NC(C=O)c1ccc(O[C@H]2C[C@@H](O)CC(CO)O2)cc1.

What is the InChIKey of 2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol?

The InChIKey is CQCYLEYNYVXJPV-VGSPXAHISA-N. The full InChI is InChI=1S/C14H19NO5.C7H15NO3.CH4O/c15-13(8-17)9-1-3-11(4-2-9)19-14-6-10(18)5-12(7-16)20-14;1-8-7-3-5(10)2-6(4-9)11-7;1-2/h1-4,8,10,12-14,16,18H,5-7,15H2;5-10H,2-4H2,1H3;2H,1H3/t10-,12?,13?,14+;5-,6?,7?;/m00./s1.

What are the key properties of 2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol?

2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol has a molecular weight of 474.55 g/mol, XLogP of -1.21, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol is sourced from PubChem (CID 167448191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).