tert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate

C24H25F13O5 — CID 20746797

IUPACtert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(CC1CC2C(=O)OC(=O)C2CC1C1(F)C(C)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C24H25F13O5/c1-16(2,3)42-15(40)17(4,24(35,36)37)8-9-6-10-11(14(39)41-13(10)38)7-12(9)19(26)18(5,25)20(27,28)22(31,32)23(33,34)21(19,29)30/h9-12H,6-8H2,1-5H3
InChIKeyLKEITWKINAHMCQ-UHFFFAOYSA-N
MW640.43 g/mol
LogP6.62
Rot. Bonds4

About tert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate

tert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 20746797) has the molecular formula C24H25F13O5 and a molecular weight of 640.43 g/mol. Its IUPAC name is tert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
PubChem CID20746797
Molecular FormulaC24H25F13O5
Molecular Weight640.43 g/mol
Exact Mass640.15
IUPAC Nametert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(CC1CC2C(=O)OC(=O)C2CC1C1(F)C(C)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C24H25F13O5/c1-16(2,3)42-15(40)17(4,24(35,36)37)8-9-6-10-11(14(39)41-13(10)38)7-12(9)19(26)18(5,25)20(27,28)22(31,32)23(33,34)21(19,29)30/h9-12H,6-8H2,1-5H3
InChIKeyLKEITWKINAHMCQ-UHFFFAOYSA-N
XLogP6.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.43
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate (CID 20746797) is tert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(CC1CC2C(=O)OC(=O)C2CC1C1(F)C(C)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is LKEITWKINAHMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F13O5/c1-16(2,3)42-15(40)17(4,24(35,36)37)8-9-6-10-11(14(39)41-13(10)38)7-12(9)19(26)18(5,25)20(27,28)22(31,32)23(33,34)21(19,29)30/h9-12H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate?
tert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 640.43 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-(1,2,2,3,3,4,4,5,5,6-decafluoro-6-methylcyclohexyl)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-2-benzofuran-5-yl]methyl]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 20746797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).