2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide

C19H29NO12 — CID 163159358

About 2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide

2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide (PubChem CID 163159358) has the molecular formula C19H29NO12 and a molecular weight of 463.44 g/mol. Its IUPAC name is 2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide.

Molecular Properties

• Compound Name: 2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide
• PubChem CID: 163159358
• Molecular Formula: C19H29NO12
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.17
• IUPAC Name: 2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide
• SMILES: [O-][NH+](O)CCc1ccc(O[C@H]2O[C@@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C19H29NO12/c21-8-19(26)9-30-18(16(19)25)29-7-12-13(22)14(23)15(24)17(32-12)31-11-3-1-10(2-4-11)5-6-20(27)28/h1-4,12-18,20-27H,5-9H2/t12-,13-,14+,15-,16-,17-,18-,19+/m0/s1
• InChIKey: QKELOJXHXYGFQS-JZKAFWOFSA-N
• XLogP: -4.36
• TPSA: 206.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	463.44
LogP ≤ 5	-4.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide?

The IUPAC name of 2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide (CID 163159358) is 2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide.

What is the SMILES notation for 2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide?

The canonical SMILES for 2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide is [O-][NH+](O)CCc1ccc(O[C@H]2O[C@@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc1.

What is the InChIKey of 2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide?

The InChIKey is QKELOJXHXYGFQS-JZKAFWOFSA-N. The full InChI is InChI=1S/C19H29NO12/c21-8-19(26)9-30-18(16(19)25)29-7-12-13(22)14(23)15(24)17(32-12)31-11-3-1-10(2-4-11)5-6-20(27)28/h1-4,12-18,20-27H,5-9H2/t12-,13-,14+,15-,16-,17-,18-,19+/m0/s1.

What are the key properties of 2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide?

2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide has a molecular weight of 463.44 g/mol, XLogP of -4.36, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R,3S,4R,5R,6S)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide is sourced from PubChem (CID 163159358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).