tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate

C22H27F3O3 — CID 139828848

IUPACtert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CC(C3C4OC(C5C6C=CC(C6)C45)C23)C1C(F)(F)F
InChIInChI=1S/C22H27F3O3/c1-21(2,3)28-20(26)16-10-7-11(17(16)22(23,24)25)15-14(10)18-12-8-4-5-9(6-8)13(12)19(15)27-18/h4-5,8-19H,6-7H2,1-3H3
InChIKeyZYHUWZOIAYRACI-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.22
Rot. Bonds1

About tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate

tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate (PubChem CID 139828848) has the molecular formula C22H27F3O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
PubChem CID139828848
Molecular FormulaC22H27F3O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Nametert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CC(C3C4OC(C5C6C=CC(C6)C45)C23)C1C(F)(F)F
InChIInChI=1S/C22H27F3O3/c1-21(2,3)28-20(26)16-10-7-11(17(16)22(23,24)25)15-14(10)18-12-8-4-5-9(6-8)13(12)19(15)27-18/h4-5,8-19H,6-7H2,1-3H3
InChIKeyZYHUWZOIAYRACI-UHFFFAOYSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

15-O-tert-butyl 16-O-methyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15,16-dicarboxylate
CID 139828982
tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892607
tert-butyl 5-(hydroxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892609
tert-butyl 5-cyanotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139796964
methyl 10-[(2-methylpropan-2-yl)oxycarbonyloxy]-11-oxatetracyclo[6.2.1.13,6.02,7]dodec-4-ene-9-carboxylate
CID 139828916
[16-[(2-methylpropan-2-yl)oxycarbonyloxy]-19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-en-15-yl] methanesulfonate
CID 139829032
11,12-dimethoxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-4-ene
CID 139828915
methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]octacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-ene-6-carboxylate
CID 139797081
tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate
CID 155973289
methyl 5-[(2-methylpropan-2-yl)oxycarbonyloxy]tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139797199
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
(5-methylsulfonyloxy-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-en-4-yl) methanesulfonate
CID 139828956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The IUPAC name of tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate (CID 139828848) is tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate.
What is the SMILES notation for tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The canonical SMILES for tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate is CC(C)(C)OC(=O)C1C2CC(C3C4OC(C5C6C=CC(C6)C45)C23)C1C(F)(F)F.
What is the InChIKey of tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
The InChIKey is ZYHUWZOIAYRACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3O3/c1-21(2,3)28-20(26)16-10-7-11(17(16)22(23,24)25)15-14(10)18-12-8-4-5-9(6-8)13(12)19(15)27-18/h4-5,8-19H,6-7H2,1-3H3.
What are the key properties of tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate?
tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(trifluoromethyl)-15-oxahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate is sourced from PubChem (CID 139828848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).