(6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

C27H36N2O4 — CID 58373410

About (6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one

(6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (PubChem CID 58373410) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
• PubChem CID: 58373410
• Molecular Formula: C27H36N2O4
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.27
• IUPAC Name: (6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one
• SMILES: Cc1cc(C)c2c(c1C)CC(=N\OCC(=O)N1CCCCC1)/C=C/CC/C=C/CCOC2=O
• InChI: InChI=1S/C27H36N2O4/c1-20-17-21(2)26-24(22(20)3)18-23(13-9-6-4-5-7-12-16-32-27(26)31)28-33-19-25(30)29-14-10-8-11-15-29/h5,7,9,13,17H,4,6,8,10-12,14-16,18-19H2,1-3H3/b7-5+,13-9+,28-23-
• InChIKey: LJFNPQUECPYREI-AGXPEVEOSA-N
• XLogP: 4.99
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.60
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The IUPAC name of (6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one (CID 58373410) is (6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one.

What is the SMILES notation for (6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The canonical SMILES for (6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is Cc1cc(C)c2c(c1C)CC(=N\OCC(=O)N1CCCCC1)/C=C/CC/C=C/CCOC2=O.

What is the InChIKey of (6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

The InChIKey is LJFNPQUECPYREI-AGXPEVEOSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-20-17-21(2)26-24(22(20)3)18-23(13-9-6-4-5-7-12-16-32-27(26)31)28-33-19-25(30)29-14-10-8-11-15-29/h5,7,9,13,17H,4,6,8,10-12,14-16,18-19H2,1-3H3/b7-5+,13-9+,28-23-.

What are the key properties of (6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one?

(6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one has a molecular weight of 452.60 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,12E)-15,16,18-trimethyl-12-(2-oxo-2-piperidin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaen-2-one is sourced from PubChem (CID 58373410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).