tetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one

C38H59F3NO11S+ — CID 160717475

IUPACtetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one
SMILESCC(=O)C(O)[C@H]1OC(OC(=CC(=O)c2cccs2)C(F)(F)F)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@]1(O)C(C)=O.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C22H23F3O11S.C16H36N/c1-9(26)16(31)17-19(32,10(2)27)21(34,12(4)29)20(33,11(3)28)18(36-17)35-15(22(23,24)25)8-13(30)14-6-5-7-37-14;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-8,16-18,31-34H,1-4H3;5-16H2,1-4H3/q;+1/t16?,17-,18?,19+,20+,21+;/m1./s1
InChIKeyRSQWKFAVTRHFEV-LNHWAEGLSA-N
MW794.95 g/mol
LogP5.03
Rot. Bonds21

About tetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one

tetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one (PubChem CID 160717475) has the molecular formula C38H59F3NO11S+ and a molecular weight of 794.95 g/mol. Its IUPAC name is tetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one.

Molecular Properties

Compound Nametetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one
PubChem CID160717475
Molecular FormulaC38H59F3NO11S+
Molecular Weight794.95 g/mol
Exact Mass794.38
IUPAC Nametetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one
SMILESCC(=O)C(O)[C@H]1OC(OC(=CC(=O)c2cccs2)C(F)(F)F)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@]1(O)C(C)=O.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C22H23F3O11S.C16H36N/c1-9(26)16(31)17-19(32,10(2)27)21(34,12(4)29)20(33,11(3)28)18(36-17)35-15(22(23,24)25)8-13(30)14-6-5-7-37-14;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-8,16-18,31-34H,1-4H3;5-16H2,1-4H3/q;+1/t16?,17-,18?,19+,20+,21+;/m1./s1
InChIKeyRSQWKFAVTRHFEV-LNHWAEGLSA-N
XLogP5.03
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.95
LogP ≤ 55.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one with MolForge

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Related Compounds

1-[(2R,3R,4R,5S,6S)-3,4-diacetyl-5-benzyl-3,4,5,6-tetrahydroxyoxan-2-yl]-1-hydroxypropan-2-one
CID 90459790
(Z)-3-amino-1-thiophen-2-ylbut-2-en-1-one
CID 59145780
N,N,N',N'-tetramethylethane-1,2-diamine;(Z)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;(E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;zinc
CID 178186212
N,N,N',N'-tetramethylethane-1,2-diamine;bis((E)-4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one);zinc
CID 172913454
(Z)-4,4,4-trifluoro-3-phenyl-1-thiophen-2-ylbut-2-en-1-one
CID 7124332
europium;methane;4,4,4-trifluoro-3-hydroxy-1-thiophen-2-ylbut-2-en-1-one;trimethyl-[(trimethylazaniumyl)methyl]azanium
CID 161209792
4,4,4-trifluoro-3-thiophen-2-ylbut-2-enoic acid
CID 57367558
N-heptyl-N-octylthiophene-2-carboxamide
CID 532904
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508
(Z)-3-thiophen-2-yldodec-2-en-4-ol
CID 177436635
ethyl (E)-3-(1-thiophen-2-ylethenyl)hept-2-enoate
CID 11207797
heptyl thiophene-2-carboxylate
CID 574115

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one?
The IUPAC name of tetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one (CID 160717475) is tetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one.
What is the SMILES notation for tetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one?
The canonical SMILES for tetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one is CC(=O)C(O)[C@H]1OC(OC(=CC(=O)c2cccs2)C(F)(F)F)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@]1(O)C(C)=O.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of tetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one?
The InChIKey is RSQWKFAVTRHFEV-LNHWAEGLSA-N. The full InChI is InChI=1S/C22H23F3O11S.C16H36N/c1-9(26)16(31)17-19(32,10(2)27)21(34,12(4)29)20(33,11(3)28)18(36-17)35-15(22(23,24)25)8-13(30)14-6-5-7-37-14;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-8,16-18,31-34H,1-4H3;5-16H2,1-4H3/q;+1/t16?,17-,18?,19+,20+,21+;/m1./s1.
What are the key properties of tetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one?
tetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one has a molecular weight of 794.95 g/mol, XLogP of 5.03, 21 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;4,4,4-trifluoro-1-thiophen-2-yl-3-[(3R,4S,5S,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxybut-2-en-1-one is sourced from PubChem (CID 160717475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).