(3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate

C54H103NO6 — CID 59696848

About (3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate

(3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate (PubChem CID 59696848) has the molecular formula C54H103NO6 and a molecular weight of 862.42 g/mol. Its IUPAC name is (3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate.

Molecular Properties

• Compound Name: (3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate
• PubChem CID: 59696848
• Molecular Formula: C54H103NO6
• Molecular Weight: 862.42 g/mol
• Exact Mass: 861.78
• IUPAC Name: (3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC1(CC)COC2(CC(C)(CC)N(OC(=O)CCCCCCCCCCCCCCCCC)C(C)(CC)C2C)OC1
• InChI: InChI=1S/C54H103NO6/c1-9-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(56)58-45-53(13-5)46-59-54(60-47-53)44-51(7,11-3)55(52(8,12-4)48(54)6)61-50(57)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-10-2/h48H,9-47H2,1-8H3
• InChIKey: RNNJFVFMGKBLPX-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.42
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	0
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 (3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate?

The IUPAC name of (3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate (CID 59696848) is (3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate.

What is the SMILES notation for (3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate?

The canonical SMILES for (3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC1(CC)COC2(CC(C)(CC)N(OC(=O)CCCCCCCCCCCCCCCCC)C(C)(CC)C2C)OC1.

What is the InChIKey of (3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate?

The InChIKey is RNNJFVFMGKBLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H103NO6/c1-9-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(56)58-45-53(13-5)46-59-54(60-47-53)44-51(7,11-3)55(52(8,12-4)48(54)6)61-50(57)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-10-2/h48H,9-47H2,1-8H3.

What are the key properties of (3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate?

(3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate has a molecular weight of 862.42 g/mol, XLogP of 16.33, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,8,10-triethyl-8,10,11-trimethyl-9-octadecanoyloxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl octadecanoate is sourced from PubChem (CID 59696848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).