6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine

C23H40N2O10 — CID 171561437

About 6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine

6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine (PubChem CID 171561437) has the molecular formula C23H40N2O10 and a molecular weight of 504.58 g/mol. Its IUPAC name is 6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine.

Molecular Properties

• Compound Name: 6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine
• PubChem CID: 171561437
• Molecular Formula: C23H40N2O10
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.27
• IUPAC Name: 6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine
• SMILES: CNCCOCCOCCN.CO.COCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C=O)c1
• InChI: InChI=1S/C15H18O7.C7H18N2O2.CH4O/c1-20-8-9-2-3-12(10(4-9)7-16)21-14-6-11(17)5-13(22-14)15(18)19;1-9-3-5-11-7-6-10-4-2-8;1-2/h2-4,7,11,13-14,17H,5-6,8H2,1H3,(H,18,19);9H,2-8H2,1H3;2H,1H3
• InChIKey: XFTWPCGVNGZAGL-UHFFFAOYSA-N
• XLogP: -0.22
• TPSA: 179.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine?

The IUPAC name of 6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine (CID 171561437) is 6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine.

What is the SMILES notation for 6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine?

The canonical SMILES for 6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine is CNCCOCCOCCN.CO.COCc1ccc(OC2CC(O)CC(C(=O)O)O2)c(C=O)c1.

What is the InChIKey of 6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine?

The InChIKey is XFTWPCGVNGZAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7.C7H18N2O2.CH4O/c1-20-8-9-2-3-12(10(4-9)7-16)21-14-6-11(17)5-13(22-14)15(18)19;1-9-3-5-11-7-6-10-4-2-8;1-2/h2-4,7,11,13-14,17H,5-6,8H2,1H3,(H,18,19);9H,2-8H2,1H3;2H,1H3.

What are the key properties of 6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine?

6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine has a molecular weight of 504.58 g/mol, XLogP of -0.22, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-formyl-4-(methoxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid;methanol;2-[2-[2-(methylamino)ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 171561437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).