6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C31H41N3O13 — CID 178003258

About 6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 178003258) has the molecular formula C31H41N3O13 and a molecular weight of 663.68 g/mol. Its IUPAC name is 6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 178003258
• Molecular Formula: C31H41N3O13
• Molecular Weight: 663.68 g/mol
• Exact Mass: 663.26
• IUPAC Name: 6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CNCCOCCOCCNC(=O)c1cc(COC(=O)Nc2ccc(CO)cc2COC=O)ccc1OC1CC(O)CC(C(=O)O)O1
• InChI: InChI=1S/C31H41N3O13/c1-32-6-8-42-10-11-43-9-7-33-29(38)24-13-21(3-5-26(24)46-28-15-23(37)14-27(47-28)30(39)40)17-45-31(41)34-25-4-2-20(16-35)12-22(25)18-44-19-36/h2-5,12-13,19,23,27-28,32,35,37H,6-11,14-18H2,1H3,(H,33,38)(H,34,41)(H,39,40)
• InChIKey: ZEXMTAUYLJEYDC-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 220.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.68
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 178003258) is 6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is CNCCOCCOCCNC(=O)c1cc(COC(=O)Nc2ccc(CO)cc2COC=O)ccc1OC1CC(O)CC(C(=O)O)O1.

What is the InChIKey of 6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is ZEXMTAUYLJEYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O13/c1-32-6-8-42-10-11-43-9-7-33-29(38)24-13-21(3-5-26(24)46-28-15-23(37)14-27(47-28)30(39)40)17-45-31(41)34-25-4-2-20(16-35)12-22(25)18-44-19-36/h2-5,12-13,19,23,27-28,32,35,37H,6-11,14-18H2,1H3,(H,33,38)(H,34,41)(H,39,40).

What are the key properties of 6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 663.68 g/mol, XLogP of 0.91, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[2-(formyloxymethyl)-4-(hydroxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 178003258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).