6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C32H40N2O15 — CID 178003351

About 6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 178003351) has the molecular formula C32H40N2O15 and a molecular weight of 692.67 g/mol. Its IUPAC name is 6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 178003351
• Molecular Formula: C32H40N2O15
• Molecular Weight: 692.67 g/mol
• Exact Mass: 692.24
• IUPAC Name: 6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: COCCOCCOCCNC(=O)c1cc(COC(=O)Nc2ccc(COC=O)cc2COC=O)ccc1OC1CC(O)CC(C(=O)O)O1
• InChI: InChI=1S/C32H40N2O15/c1-42-8-9-44-11-10-43-7-6-33-30(38)25-13-22(3-5-27(25)48-29-15-24(37)14-28(49-29)31(39)40)17-47-32(41)34-26-4-2-21(16-45-19-35)12-23(26)18-46-20-36/h2-5,12-13,19-20,24,28-29,37H,6-11,14-18H2,1H3,(H,33,38)(H,34,41)(H,39,40)
• InChIKey: NCGZYZFNHKPGCP-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 223.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.67
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 178003351) is 6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is NCGZYZFNHKPGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O15/c1-42-8-9-44-11-10-43-7-6-33-30(38)25-13-22(3-5-27(25)48-29-15-24(37)14-28(49-29)31(39)40)17-47-32(41)34-26-4-2-21(16-45-19-35)12-23(26)18-46-20-36/h2-5,12-13,19-20,24,28-29,37H,6-11,14-18H2,1H3,(H,33,38)(H,34,41)(H,39,40).

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

6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 692.67 g/mol, XLogP of 1.52, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[2,4-bis(formyloxymethyl)phenyl]carbamoyloxymethyl]-2-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 178003351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).