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

C32H41F9O7 — CID 23399670

IUPAC(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESCCOC(C)OC(CC1CC2CC1C1OC(CC(C)(C(=O)OC3C4CC5C(=O)OC3C5C4)C(F)(F)F)C(C)CC21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H41F9O7/c1-5-44-14(3)48-29(31(36,37)38,32(39,40)41)11-17-7-15-8-19(17)24-18(15)6-13(2)22(45-24)12-28(4,30(33,34)35)27(43)47-23-16-9-20-21(10-16)26(42)46-25(20)23/h13-25H,5-12H2,1-4H3
InChIKeyHLYJAFVVRFIQDE-UHFFFAOYSA-N
MW708.65 g/mol
LogP7.16
Rot. Bonds10

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

(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 23399670) has the molecular formula C32H41F9O7 and a molecular weight of 708.65 g/mol. Its IUPAC name is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-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-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
PubChem CID23399670
Molecular FormulaC32H41F9O7
Molecular Weight708.65 g/mol
Exact Mass708.27
IUPAC Name(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESCCOC(C)OC(CC1CC2CC1C1OC(CC(C)(C(=O)OC3C4CC5C(=O)OC3C5C4)C(F)(F)F)C(C)CC21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H41F9O7/c1-5-44-14(3)48-29(31(36,37)38,32(39,40)41)11-17-7-15-8-19(17)24-18(15)6-13(2)22(45-24)12-28(4,30(33,34)35)27(43)47-23-16-9-20-21(10-16)26(42)46-25(20)23/h13-25H,5-12H2,1-4H3
InChIKeyHLYJAFVVRFIQDE-UHFFFAOYSA-N
XLogP7.16
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.65
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-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-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (CID 23399670) is (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-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-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-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-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate is CCOC(C)OC(CC1CC2CC1C1OC(CC(C)(C(=O)OC3C4CC5C(=O)OC3C5C4)C(F)(F)F)C(C)CC21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is HLYJAFVVRFIQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F9O7/c1-5-44-14(3)48-29(31(36,37)38,32(39,40)41)11-17-7-15-8-19(17)24-18(15)6-13(2)22(45-24)12-28(4,30(33,34)35)27(43)47-23-16-9-20-21(10-16)26(42)46-25(20)23/h13-25H,5-12H2,1-4H3.
What are the key properties of (5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 708.65 g/mol, XLogP of 7.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-[[10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 23399670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).