tert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

C36H53F3O7 — CID 163414978

IUPACtert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCCC(C)(C)C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C(=O)OC1C2CC3CC(=O)OC1C3C2)(C(C)C)C(F)(F)F
InChIInChI=1S/C36H53F3O7/c1-9-34(7,8)25-15-22-19-11-23(24(12-19)31(41)46-33(4,5)6)29(22)43-26(25)16-35(17(2)3,36(37,38)39)32(42)45-28-20-10-18-14-27(40)44-30(28)21(18)13-20/h17-26,28-30H,9-16H2,1-8H3
InChIKeyADPLHUZYMJJWQP-UHFFFAOYSA-N
MW654.81 g/mol
LogP7.29
Rot. Bonds8

About tert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

tert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (PubChem CID 163414978) has the molecular formula C36H53F3O7 and a molecular weight of 654.81 g/mol. Its IUPAC name is tert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
PubChem CID163414978
Molecular FormulaC36H53F3O7
Molecular Weight654.81 g/mol
Exact Mass654.37
IUPAC Nametert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCCC(C)(C)C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C(=O)OC1C2CC3CC(=O)OC1C3C2)(C(C)C)C(F)(F)F
InChIInChI=1S/C36H53F3O7/c1-9-34(7,8)25-15-22-19-11-23(24(12-19)31(41)46-33(4,5)6)29(22)43-26(25)16-35(17(2)3,36(37,38)39)32(42)45-28-20-10-18-14-27(40)44-30(28)21(18)13-20/h17-26,28-30H,9-16H2,1-8H3
InChIKeyADPLHUZYMJJWQP-UHFFFAOYSA-N
XLogP7.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 5-[2-[(9,10-diformyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-1,1,1-trifluoro-3-methoxy-3-oxopropan-2-yl]-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
CID 23399647
Tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methyl-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
CID 23399654
(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
Tert-butyl 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 23399680
Tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 91082702
Tert-butyl 2-[[3-[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]-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 140478483
Methane;methyl 2,2-dimethylbutanoate;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;(5-oxo-4-oxatricyclo[4.3.0.03,8]nonan-2-yl) 2,2-dimethylbutanoate
CID 160361546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The IUPAC name of tert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (CID 163414978) is tert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The canonical SMILES for tert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is CCC(C)(C)C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1CC(C(=O)OC1C2CC3CC(=O)OC1C3C2)(C(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The InChIKey is ADPLHUZYMJJWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53F3O7/c1-9-34(7,8)25-15-22-19-11-23(24(12-19)31(41)46-33(4,5)6)29(22)43-26(25)16-35(17(2)3,36(37,38)39)32(42)45-28-20-10-18-14-27(40)44-30(28)21(18)13-20/h17-26,28-30H,9-16H2,1-8H3.
What are the key properties of tert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
tert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate has a molecular weight of 654.81 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-methylbutan-2-yl)-4-[3-methyl-2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]-2-(trifluoromethyl)butyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is sourced from PubChem (CID 163414978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).