[3,8,10-triethyl-8,10,11-trimethyl-9-(3-methyloxiran-2-yl)oxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl octadecanoate

C39H73NO6 — CID 155328101

About [3,8,10-triethyl-8,10,11-trimethyl-9-(3-methyloxiran-2-yl)oxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl octadecanoate

[3,8,10-triethyl-8,10,11-trimethyl-9-(3-methyloxiran-2-yl)oxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl octadecanoate (PubChem CID 155328101) has the molecular formula C39H73NO6 and a molecular weight of 652.01 g/mol. Its IUPAC name is [3,8,10-triethyl-8,10,11-trimethyl-9-(3-methyloxiran-2-yl)oxy-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-(3-methyloxiran-2-yl)oxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl octadecanoate
• PubChem CID: 155328101
• Molecular Formula: C39H73NO6
• Molecular Weight: 652.01 g/mol
• Exact Mass: 651.54
• IUPAC Name: [3,8,10-triethyl-8,10,11-trimethyl-9-(3-methyloxiran-2-yl)oxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC1(CC)COC2(CC(C)(CC)N(OC3OC3C)C(C)(CC)C2C)OC1
• InChI: InChI=1S/C39H73NO6/c1-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(41)42-29-38(12-4)30-43-39(44-31-38)28-36(7,10-2)40(46-35-32(5)45-35)37(8,11-3)33(39)6/h32-33,35H,9-31H2,1-8H3
• InChIKey: VXYDTWNKWWGMMK-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 69.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.01
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,8,10-triethyl-8,10,11-trimethyl-9-(3-methyloxiran-2-yl)oxy-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-(3-methyloxiran-2-yl)oxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl octadecanoate (CID 155328101) is [3,8,10-triethyl-8,10,11-trimethyl-9-(3-methyloxiran-2-yl)oxy-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-(3-methyloxiran-2-yl)oxy-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-(3-methyloxiran-2-yl)oxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC1(CC)COC2(CC(C)(CC)N(OC3OC3C)C(C)(CC)C2C)OC1.

What is the InChIKey of [3,8,10-triethyl-8,10,11-trimethyl-9-(3-methyloxiran-2-yl)oxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl octadecanoate?

The InChIKey is VXYDTWNKWWGMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73NO6/c1-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-34(41)42-29-38(12-4)30-43-39(44-31-38)28-36(7,10-2)40(46-35-32(5)45-35)37(8,11-3)33(39)6/h32-33,35H,9-31H2,1-8H3.

What are the key properties of [3,8,10-triethyl-8,10,11-trimethyl-9-(3-methyloxiran-2-yl)oxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl octadecanoate?

[3,8,10-triethyl-8,10,11-trimethyl-9-(3-methyloxiran-2-yl)oxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl octadecanoate has a molecular weight of 652.01 g/mol, XLogP of 10.29, 23 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-(3-methyloxiran-2-yl)oxy-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl]methyl octadecanoate is sourced from PubChem (CID 155328101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).