tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

C31H44F6O5 — CID 21301989

IUPACtert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C
InChIInChI=1S/C31H44F6O5/c1-13-6-19-15-7-17(12-29(39,30(32,33)34)31(35,36)37)20(8-15)25(19)41-24(13)18-11-21-16-9-22(26(21)40-14(18)2)23(10-16)27(38)42-28(3,4)5/h13-26,39H,6-12H2,1-5H3
InChIKeyMZJSHLVMCWAHOV-UHFFFAOYSA-N
MW610.68 g/mol
LogP6.71
Rot. Bonds4

About tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (PubChem CID 21301989) has the molecular formula C31H44F6O5 and a molecular weight of 610.68 g/mol. Its IUPAC name is tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
PubChem CID21301989
Molecular FormulaC31H44F6O5
Molecular Weight610.68 g/mol
Exact Mass610.31
IUPAC Nametert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C
InChIInChI=1S/C31H44F6O5/c1-13-6-19-15-7-17(12-29(39,30(32,33)34)31(35,36)37)20(8-15)25(19)41-24(13)18-11-21-16-9-22(26(21)40-14(18)2)23(10-16)27(38)42-28(3,4)5/h13-26,39H,6-12H2,1-5H3
InChIKeyMZJSHLVMCWAHOV-UHFFFAOYSA-N
XLogP6.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-formyloxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
CID 21301990
Tert-butyl [1,1,1,3,3,3-hexafluoro-2-[[4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]methyl]propan-2-yl] carbonate
CID 21301991
Tert-butyl 2-[4-methyl-5-[5-methyl-10-(2,3,3,3-tetrafluoro-2-hydroxypropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecan-10-yl]acetate
CID 21301992
Tert-butyl 5-[1,1,1-trifluoro-2-[(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-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 23399645
Tert-butyl 5-[1,1,1-trifluoro-2-[(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)methyl]-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 23399646
Tert-butyl 5-[2-[(9,10-dihydroxy-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 23399648
2-[[5-[2-Carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid
CID 23399649
2-[[5-[2-Carboxy-3-[3-[2-carboxy-1,1,1-trifluoro-3-(10-formyloxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)propan-2-yl]oxan-2-yl]-1,1,1-trifluoropropan-2-yl]-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid
CID 23399650
Tert-butyl 5-methyl-4-[3,3,3-trifluoro-2-methoxycarbonyl-2-[2-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)oxan-3-yl]propyl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
CID 23399651
2-[[3-[2-Carboxy-1,1,1-trifluoro-3-[5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-yl]oxan-2-yl]methyl]-3,3,3-trifluoro-2-methylpropanoic acid
CID 23399652
Tert-butyl 4-[2-[(3,5-dihydroxy-1-adamantyl)oxycarbonyl]-3,3,3-trifluoro-2-methylpropyl]-5-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
CID 23399653
Methyl 3,3,3-trifluoro-2-methyl-2-[[5-[1,1,1-trifluoro-3-methoxy-2-[[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]-10-[3,3,3-trifluoro-2-[1-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]propanoate
CID 23399657

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The IUPAC name of tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (CID 21301989) is tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is CC1CC2C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C2OC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C.
What is the InChIKey of tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The InChIKey is MZJSHLVMCWAHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44F6O5/c1-13-6-19-15-7-17(12-29(39,30(32,33)34)31(35,36)37)20(8-15)25(19)41-24(13)18-11-21-16-9-22(26(21)40-14(18)2)23(10-16)27(38)42-28(3,4)5/h13-26,39H,6-12H2,1-5H3.
What are the key properties of tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate has a molecular weight of 610.68 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-5-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is sourced from PubChem (CID 21301989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).