tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate

C37H44F14O6 — CID 23520727

IUPACtert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate
SMILESCC(CC(CC1C(C)C2CC1C1C3CC(C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C3)C21)(C(=O)OC(C)(C)C)C(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C37H44F14O6/c1-15(17-6-8-19(9-7-17)31(54,35(43,44)45)36(46,47)48)13-30(34(40,41)42,28(53)57-29(3,4)5)14-24-16(2)20-12-22(24)25-18-10-21(26(20)25)23(11-18)27(52)32(38,39)33(55,56)37(49,50)51/h6-9,15-16,18,20-27,52,54-56H,10-14H2,1-5H3
InChIKeyPISYHALFRLSKIE-UHFFFAOYSA-N
MW850.72 g/mol
LogP8.80
Rot. Bonds10

About tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate

tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate (PubChem CID 23520727) has the molecular formula C37H44F14O6 and a molecular weight of 850.72 g/mol. Its IUPAC name is tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate
PubChem CID23520727
Molecular FormulaC37H44F14O6
Molecular Weight850.72 g/mol
Exact Mass850.29
IUPAC Nametert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate
SMILESCC(CC(CC1C(C)C2CC1C1C3CC(C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C3)C21)(C(=O)OC(C)(C)C)C(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C37H44F14O6/c1-15(17-6-8-19(9-7-17)31(54,35(43,44)45)36(46,47)48)13-30(34(40,41)42,28(53)57-29(3,4)5)14-24-16(2)20-12-22(24)25-18-10-21(26(20)25)23(11-18)27(52)32(38,39)33(55,56)37(49,50)51/h6-9,15-16,18,20-27,52,54-56H,10-14H2,1-5H3
InChIKeyPISYHALFRLSKIE-UHFFFAOYSA-N
XLogP8.80
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.72
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate?
The IUPAC name of tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate (CID 23520727) is tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate?
The canonical SMILES for tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate is CC(CC(CC1C(C)C2CC1C1C3CC(C(C(O)C(F)(F)C(O)(O)C(F)(F)F)C3)C21)(C(=O)OC(C)(C)C)C(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate?
The InChIKey is PISYHALFRLSKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F14O6/c1-15(17-6-8-19(9-7-17)31(54,35(43,44)45)36(46,47)48)13-30(34(40,41)42,28(53)57-29(3,4)5)14-24-16(2)20-12-22(24)25-18-10-21(26(20)25)23(11-18)27(52)32(38,39)33(55,56)37(49,50)51/h6-9,15-16,18,20-27,52,54-56H,10-14H2,1-5H3.
What are the key properties of tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate?
tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate has a molecular weight of 850.72 g/mol, XLogP of 8.80, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-[[5-methyl-9-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]methyl]-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 23520727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).