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

C19H29NO12 — CID 163116793

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

2-[4-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide (PubChem CID 163116793) has the molecular formula C19H29NO12 and a molecular weight of 463.44 g/mol. Its IUPAC name is 2-[4-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide.

Molecular Properties

• Compound Name: 2-[4-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide
• PubChem CID: 163116793
• Molecular Formula: C19H29NO12
• Molecular Weight: 463.44 g/mol
• Exact Mass: 463.17
• IUPAC Name: 2-[4-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide
• SMILES: [O-][NH+](O)CCc1ccc(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)cc1
• InChI: InChI=1S/C19H29NO12/c21-7-11-13(22)16(25)18(31-11)29-8-12-14(23)15(24)17(26)19(32-12)30-10-3-1-9(2-4-10)5-6-20(27)28/h1-4,11-27H,5-8H2
• InChIKey: ACBSTXCBCAGRHB-UHFFFAOYSA-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-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide?

The IUPAC name of 2-[4-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide (CID 163116793) is 2-[4-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide.

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

The canonical SMILES for 2-[4-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide is [O-][NH+](O)CCc1ccc(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)cc1.

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

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

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

2-[4-[6-[[3,4-dihydroxy-5-(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-[6-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-N-hydroxyethanamine oxide is sourced from PubChem (CID 163116793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).