[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate

C23H38O6 — CID 86574493

About [(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate

[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate (PubChem CID 86574493) has the molecular formula C23H38O6 and a molecular weight of 410.55 g/mol. Its IUPAC name is [(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate.

Molecular Properties

• Compound Name: [(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate
• PubChem CID: 86574493
• Molecular Formula: C23H38O6
• Molecular Weight: 410.55 g/mol
• Exact Mass: 410.27
• IUPAC Name: [(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate
• SMILES: CCCCCCCC(=O)OC1O[C@@H]2OC3(C)CCC4[C@H](C)CCC([C@H]1C)[C@]42OO3
• InChI: InChI=1S/C23H38O6/c1-5-6-7-8-9-10-19(24)25-20-16(3)18-12-11-15(2)17-13-14-22(4)27-21(26-20)23(17,18)29-28-22/h15-18,20-21H,5-14H2,1-4H3/t15-,16-,17?,18?,20?,21-,22?,23-/m1/s1
• InChIKey: NZAVLYDASSAFQD-LHWRBSQESA-N
• XLogP: 5.10
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.55
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate?

The IUPAC name of [(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate (CID 86574493) is [(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate.

What is the SMILES notation for [(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate?

The canonical SMILES for [(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate is CCCCCCCC(=O)OC1O[C@@H]2OC3(C)CCC4[C@H](C)CCC([C@H]1C)[C@]42OO3.

What is the InChIKey of [(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate?

The InChIKey is NZAVLYDASSAFQD-LHWRBSQESA-N. The full InChI is InChI=1S/C23H38O6/c1-5-6-7-8-9-10-19(24)25-20-16(3)18-12-11-15(2)17-13-14-22(4)27-21(26-20)23(17,18)29-28-22/h15-18,20-21H,5-14H2,1-4H3/t15-,16-,17?,18?,20?,21-,22?,23-/m1/s1.

What are the key properties of [(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate?

[(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate has a molecular weight of 410.55 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] octanoate is sourced from PubChem (CID 86574493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).