6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

C14H23NO13 — CID 123286048

About 6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (PubChem CID 123286048) has the molecular formula C14H23NO13 and a molecular weight of 413.33 g/mol. Its IUPAC name is 6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
• PubChem CID: 123286048
• Molecular Formula: C14H23NO13
• Molecular Weight: 413.33 g/mol
• Exact Mass: 413.12
• IUPAC Name: 6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
• SMILES: CNOC1OC(C(=O)O)C(OC2OC(C(=O)O)C(OC)C(O)C2O)C(O)C1O
• InChI: InChI=1S/C14H23NO13/c1-15-28-14-6(19)4(17)8(10(27-14)12(22)23)25-13-5(18)3(16)7(24-2)9(26-13)11(20)21/h3-10,13-19H,1-2H3,(H,20,21)(H,22,23)
• InChIKey: QMSPCXLRJHFMQL-UHFFFAOYSA-N
• XLogP: -4.40
• TPSA: 213.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	413.33
LogP ≤ 5	-4.40
H-Bond Donors ≤ 5	7
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 6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (CID 123286048) is 6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is CNOC1OC(C(=O)O)C(OC2OC(C(=O)O)C(OC)C(O)C2O)C(O)C1O.

What is the InChIKey of 6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?

The InChIKey is QMSPCXLRJHFMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO13/c1-15-28-14-6(19)4(17)8(10(27-14)12(22)23)25-13-5(18)3(16)7(24-2)9(26-13)11(20)21/h3-10,13-19H,1-2H3,(H,20,21)(H,22,23).

What are the key properties of 6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?

6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid has a molecular weight of 413.33 g/mol, XLogP of -4.40, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 123286048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).