(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate

C49H63F9O12 — CID 23399677

About (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 23399677) has the molecular formula C49H63F9O12 and a molecular weight of 1015.01 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

• Compound Name: (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
• PubChem CID: 23399677
• Molecular Formula: C49H63F9O12
• Molecular Weight: 1015.01 g/mol
• Exact Mass: 1014.42
• IUPAC Name: (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
• SMILES: CCOC(C)OC(C)(CC1CC2CC1C1OC(CC(C(=O)OC3C4CC5C(=O)OC3C5C4)(C3CCCOC3CC(C)(C(=O)OC3C4CC5C(=O)OC3C5C4)C(F)(F)F)C(F)(F)F)C(C)CC21)C(F)(F)F
• InChI: InChI=1S/C49H63F9O12/c1-6-63-21(3)70-45(5,48(53,54)55)17-25-11-22-12-27(25)37-26(22)10-20(2)33(65-37)19-46(49(56,57)58,43(62)69-36-24-14-29-31(16-24)41(60)67-39(29)36)32-8-7-9-64-34(32)18-44(4,47(50,51)52)42(61)68-35-23-13-28-30(15-23)40(59)66-38(28)35/h20-39H,6-19H2,1-5H3
• InChIKey: HAGSWTIPEFMGTE-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.01
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (CID 23399677) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate.

What is the SMILES notation for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The canonical SMILES for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate is CCOC(C)OC(C)(CC1CC2CC1C1OC(CC(C(=O)OC3C4CC5C(=O)OC3C5C4)(C3CCCOC3CC(C)(C(=O)OC3C4CC5C(=O)OC3C5C4)C(F)(F)F)C(F)(F)F)C(C)CC21)C(F)(F)F.

What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

The InChIKey is HAGSWTIPEFMGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63F9O12/c1-6-63-21(3)70-45(5,48(53,54)55)17-25-11-22-12-27(25)37-26(22)10-20(2)33(65-37)19-46(49(56,57)58,43(62)69-36-24-14-29-31(16-24)41(60)67-39(29)36)32-8-7-9-64-34(32)18-44(4,47(50,51)52)42(61)68-35-23-13-28-30(15-23)40(59)66-38(28)35/h20-39H,6-19H2,1-5H3.

What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 1015.01 g/mol, XLogP of 8.84, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[3-[2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-1,1,1-trifluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 23399677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).