1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone

C26H35NO7 — CID 72944912

About 1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone

1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone (PubChem CID 72944912) has the molecular formula C26H35NO7 and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone
• PubChem CID: 72944912
• Molecular Formula: C26H35NO7
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.24
• IUPAC Name: 1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone
• SMILES: C[C@@H]1CCC2[C@@H](C)[C@@H](Oc3ccc(CC(=O)N4CCOCC4)cc3)O[C@@H]3O[C@]4(C)CC1[C@@]23OO4
• InChI: InChI=1S/C26H35NO7/c1-16-4-9-20-17(2)23(31-24-26(20)21(16)15-25(3,32-24)33-34-26)30-19-7-5-18(6-8-19)14-22(28)27-10-12-29-13-11-27/h5-8,16-17,20-21,23-24H,4,9-15H2,1-3H3/t16-,17-,20?,21?,23+,24-,25+,26+/m1/s1
• InChIKey: ODMKDEDZXIOTOD-QGQQTTBLSA-N
• XLogP: 3.28
• TPSA: 75.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone?

The IUPAC name of 1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone (CID 72944912) is 1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone.

What is the SMILES notation for 1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone?

The canonical SMILES for 1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone is C[C@@H]1CCC2[C@@H](C)[C@@H](Oc3ccc(CC(=O)N4CCOCC4)cc3)O[C@@H]3O[C@]4(C)CC1[C@@]23OO4.

What is the InChIKey of 1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone?

The InChIKey is ODMKDEDZXIOTOD-QGQQTTBLSA-N. The full InChI is InChI=1S/C26H35NO7/c1-16-4-9-20-17(2)23(31-24-26(20)21(16)15-25(3,32-24)33-34-26)30-19-7-5-18(6-8-19)14-22(28)27-10-12-29-13-11-27/h5-8,16-17,20-21,23-24H,4,9-15H2,1-3H3/t16-,17-,20?,21?,23+,24-,25+,26+/m1/s1.

What are the key properties of 1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone?

1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone has a molecular weight of 473.57 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-morpholin-4-yl-2-[4-[[(1S,3R,5S,6R,10R,12R)-1,6,10-trimethyl-2,4,13,14-tetraoxatetracyclo[9.3.1.03,12.07,12]pentadecan-5-yl]oxy]phenyl]ethanone is sourced from PubChem (CID 72944912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).