[(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate

C33H43Cl3F3NO6S — CID 20817531

IUPAC[(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
SMILESC=CCC(C)C(OC(=O)OCC(Cl)(Cl)Cl)C(C)C(=O)C(C)(C)C(C)CC(=O)OC(C/C=C(/C=C)C(F)(F)F)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C33H43Cl3F3NO6S/c1-10-12-19(3)28(46-30(43)44-18-32(34,35)36)22(6)29(42)31(8,9)21(5)16-27(41)45-26(14-13-24(11-2)33(37,38)39)20(4)15-25-17-47-23(7)40-25/h10-11,13,15,17,19,21-22,26,28H,1-2,12,14,16,18H2,3-9H3/b20-15+,24-13-
InChIKeyIERIIZGMGJDNPG-HFZUNZQBSA-N
MW745.13 g/mol
LogP10.19
Rot. Bonds17

About [(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate

[(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate (PubChem CID 20817531) has the molecular formula C33H43Cl3F3NO6S and a molecular weight of 745.13 g/mol. Its IUPAC name is [(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate.

Molecular Properties

Compound Name[(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
PubChem CID20817531
Molecular FormulaC33H43Cl3F3NO6S
Molecular Weight745.13 g/mol
Exact Mass743.18
IUPAC Name[(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
SMILESC=CCC(C)C(OC(=O)OCC(Cl)(Cl)Cl)C(C)C(=O)C(C)(C)C(C)CC(=O)OC(C/C=C(/C=C)C(F)(F)F)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C33H43Cl3F3NO6S/c1-10-12-19(3)28(46-30(43)44-18-32(34,35)36)22(6)29(42)31(8,9)21(5)16-27(41)45-26(14-13-24(11-2)33(37,38)39)20(4)15-25-17-47-23(7)40-25/h10-11,13,15,17,19,21-22,26,28H,1-2,12,14,16,18H2,3-9H3/b20-15+,24-13-
InChIKeyIERIIZGMGJDNPG-HFZUNZQBSA-N
XLogP10.19
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.13
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane
CID 91571882
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate
CID 90309878
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate
CID 59097713
(6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid
CID 91052356
[(1Z,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoate
CID 177408531
[(3S,5E)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,6R,7S,8S)-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate
CID 89109852
tert-butyl (6R,8S,10E,12Z,15S,16E)-15-azido-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoate
CID 59926294
(3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 159944186
(3S,6R,7S,8S,15S)-4,4,6,8,12,16-hexamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-17-[2-(2,2,2-trichloroethoxycarbonyloxymethyl)-1,3-thiazol-4-yl]-3,15-bis(triethylsilyloxy)heptadeca-10,12,16-trienoic acid
CID 173179199
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate
CID 11266290
tert-butyl (3S,6S,7R,8S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6,8-tetramethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
CID 59893340
(4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione
CID 91579077

Frequently Asked Questions

What is the IUPAC name of [(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
The IUPAC name of [(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate (CID 20817531) is [(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate.
What is the SMILES notation for [(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
The canonical SMILES for [(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate is C=CCC(C)C(OC(=O)OCC(Cl)(Cl)Cl)C(C)C(=O)C(C)(C)C(C)CC(=O)OC(C/C=C(/C=C)C(F)(F)F)/C(C)=C/c1csc(C)n1.
What is the InChIKey of [(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
The InChIKey is IERIIZGMGJDNPG-HFZUNZQBSA-N. The full InChI is InChI=1S/C33H43Cl3F3NO6S/c1-10-12-19(3)28(46-30(43)44-18-32(34,35)36)22(6)29(42)31(8,9)21(5)16-27(41)45-26(14-13-24(11-2)33(37,38)39)20(4)15-25-17-47-23(7)40-25/h10-11,13,15,17,19,21-22,26,28H,1-2,12,14,16,18H2,3-9H3/b20-15+,24-13-.
What are the key properties of [(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate?
[(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate has a molecular weight of 745.13 g/mol, XLogP of 10.19, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate is sourced from PubChem (CID 20817531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).