1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione

C44H80O7 — CID 140629713

About 1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione

1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione (PubChem CID 140629713) has the molecular formula C44H80O7 and a molecular weight of 721.12 g/mol. Its IUPAC name is 1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione.

Molecular Properties

• Compound Name: 1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
• PubChem CID: 140629713
• Molecular Formula: C44H80O7
• Molecular Weight: 721.12 g/mol
• Exact Mass: 720.59
• IUPAC Name: 1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione
• SMILES: CCCCCCCCCCCCCCCCC12OC(=O)CC(O)(CC(=O)OC1CCCCCCCCCCCCCCCCCC(C)C)C(=O)O2
• InChI: InChI=1S/C44H80O7/c1-4-5-6-7-8-9-10-11-17-20-23-26-29-32-35-44-39(49-40(45)36-43(48,42(47)51-44)37-41(46)50-44)34-31-28-25-22-19-16-14-12-13-15-18-21-24-27-30-33-38(2)3/h38-39,48H,4-37H2,1-3H3
• InChIKey: QAKGFCKAZBVIBL-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.12
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?

The IUPAC name of 1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione (CID 140629713) is 1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione.

What is the SMILES notation for 1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?

The canonical SMILES for 1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione is CCCCCCCCCCCCCCCCC12OC(=O)CC(O)(CC(=O)OC1CCCCCCCCCCCCCCCCCC(C)C)C(=O)O2.

What is the InChIKey of 1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?

The InChIKey is QAKGFCKAZBVIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80O7/c1-4-5-6-7-8-9-10-11-17-20-23-26-29-32-35-44-39(49-40(45)36-43(48,42(47)51-44)37-41(46)50-44)34-31-28-25-22-19-16-14-12-13-15-18-21-24-27-30-33-38(2)3/h38-39,48H,4-37H2,1-3H3.

What are the key properties of 1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione?

1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione has a molecular weight of 721.12 g/mol, XLogP of 12.38, 33 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexadecyl-6-hydroxy-2-(18-methylnonadecyl)-3,9,10-trioxabicyclo[4.3.2]undecane-4,8,11-trione is sourced from PubChem (CID 140629713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).